T97

N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

Created:	2018-07-30
Last modified:	2019-01-30

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1 entries where T97 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	12

2D diagram of T97

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Chemical Component Summary
Name	N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)	~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethyl-(2-methylpropyl)amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide
Formula	C₂₂ H₃₀ Cl₂ N₂ O₄ S
Molecular Weight	489.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C
SMILES	CACTVS	3.385	CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILES	OpenEye OEToolkits	2.0.6	CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
Canonical SMILES	CACTVS	3.385	CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
InChI	InChI	1.03	InChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/t19-/m0/s1
InChIKey	InChI	1.03	ZAAZVMJLSXMDHB-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL494105
PubChem	25107759
ChEMBL	CHEMBL494105

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