3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

C32H31ClF3N3O4S — CID 10484330

IUPAC3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCS(=O)(=O)N(c1cccc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(28-15-7-13-26(33)19-28)27-14-6-11-24(18-27)31(41)38-29(17-22-8-3-2-4-9-22)30(40)21-37-20-23-10-5-12-25(16-23)32(34,35)36/h2-16,18-19,29-30,37,40H,17,20-21H2,1H3,(H,38,41)/t29-,30+/m0/s1
InChIKeyNNHIFLPKEJIQDT-XZWHSSHBSA-N
MW646.13 g/mol
LogP5.95
Rot. Bonds12

About 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide

3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (PubChem CID 10484330) has the molecular formula C32H31ClF3N3O4S and a molecular weight of 646.13 g/mol. Its IUPAC name is 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
PubChem CID10484330
Molecular FormulaC32H31ClF3N3O4S
Molecular Weight646.13 g/mol
Exact Mass645.17
IUPAC Name3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
SMILESCS(=O)(=O)N(c1cccc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(28-15-7-13-26(33)19-28)27-14-6-11-24(18-27)31(41)38-29(17-22-8-3-2-4-9-22)30(40)21-37-20-23-10-5-12-25(16-23)32(34,35)36/h2-16,18-19,29-30,37,40H,17,20-21H2,1H3,(H,38,41)/t29-,30+/m0/s1
InChIKeyNNHIFLPKEJIQDT-XZWHSSHBSA-N
XLogP5.95
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.13
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CID 5287532
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
Gsk-188909
CID 15981486
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-(propan-2-ylamino)benzamide
CID 25190488
Hydroxyethylamine derivative, 25
CID 44143271
1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342515
1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11376341
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11410816
1-N-[(2S,3R)-4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11421906
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 23647395
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(1,1-Dioxido-1,2-Thiazinan-2-Yl)-5-(Ethylamino)benzamide
CID 24794397
3-(1,1-dioxo-1$l^{6},2-thiazinan-2-yl)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trifluoromethyl)phenyl]methyl}amino)butan-2-yl]-5-propylbenzamide
CID 25190487

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The IUPAC name of 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide (CID 10484330) is 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is CS(=O)(=O)N(c1cccc(Cl)c1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
The InChIKey is NNHIFLPKEJIQDT-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4S/c1-44(42,43)39(28-15-7-13-26(33)19-28)27-14-6-11-24(18-27)31(41)38-29(17-22-8-3-2-4-9-22)30(40)21-37-20-23-10-5-12-25(16-23)32(34,35)36/h2-16,18-19,29-30,37,40H,17,20-21H2,1H3,(H,38,41)/t29-,30+/m0/s1.
What are the key properties of 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide?
3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide has a molecular weight of 646.13 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-N-methylsulfonylanilino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide is sourced from PubChem (CID 10484330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).