N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

C25H22ClF3N2O2S — CID 58875190

IUPACN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H22ClF3N2O2S/c1-17(31-34(32,33)16-19-5-9-22(10-6-19)25(27,28)29)24(14-18-7-11-23(26)12-8-18)21-4-2-3-20(13-21)15-30/h2-13,17,24,31H,14,16H2,1H3/t17-,24+/m0/s1
InChIKeyHXUMNIYHNPRFED-BXKMTCNYSA-N
MW506.98 g/mol
LogP6.06
Rot. Bonds8

About N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 58875190) has the molecular formula C25H22ClF3N2O2S and a molecular weight of 506.98 g/mol. Its IUPAC name is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID58875190
Molecular FormulaC25H22ClF3N2O2S
Molecular Weight506.98 g/mol
Exact Mass506.10
IUPAC NameN-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H22ClF3N2O2S/c1-17(31-34(32,33)16-19-5-9-22(10-6-19)25(27,28)29)24(14-18-7-11-23(26)12-8-18)21-4-2-3-20(13-21)15-30/h2-13,17,24,31H,14,16H2,1H3/t17-,24+/m0/s1
InChIKeyHXUMNIYHNPRFED-BXKMTCNYSA-N
XLogP6.06
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide 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-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-ethylbenzoate
CID 67606679
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-fluoro-2-(trifluoromethyl)benzoate
CID 67606862

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide (CID 58875190) is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is C[C@H](NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is HXUMNIYHNPRFED-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O2S/c1-17(31-34(32,33)16-19-5-9-22(10-6-19)25(27,28)29)24(14-18-7-11-23(26)12-8-18)21-4-2-3-20(13-21)15-30/h2-13,17,24,31H,14,16H2,1H3/t17-,24+/m0/s1.
What are the key properties of N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide?
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 506.98 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 58875190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).