N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide

C25H25ClN2O2S — CID 69331186

IUPACN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
SMILESCC(NS(=O)(=O)CCc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H25ClN2O2S/c1-19(28-31(29,30)15-14-20-6-3-2-4-7-20)25(17-21-10-12-24(26)13-11-21)23-9-5-8-22(16-23)18-27/h2-13,16,19,25,28H,14-15,17H2,1H3
InChIKeyIQOANIBIODTHGD-UHFFFAOYSA-N
MW453.01 g/mol
LogP5.09
Rot. Bonds9

About N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide

N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide (PubChem CID 69331186) has the molecular formula C25H25ClN2O2S and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
PubChem CID69331186
Molecular FormulaC25H25ClN2O2S
Molecular Weight453.01 g/mol
Exact Mass452.13
IUPAC NameN-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
SMILESCC(NS(=O)(=O)CCc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C25H25ClN2O2S/c1-19(28-31(29,30)15-14-20-6-3-2-4-7-20)25(17-21-10-12-24(26)13-11-21)23-9-5-8-22(16-23)18-27/h2-13,16,19,25,28H,14-15,17H2,1H3
InChIKeyIQOANIBIODTHGD-UHFFFAOYSA-N
XLogP5.09
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.01
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 58875190
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
[3-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-3-oxopropyl] 2-phenylacetate
CID 25033419
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
N-[3-(4-chlorophenyl)-4-phenylbutan-2-yl]-2-(2,3-dimethylphenyl)ethanesulfonamide
CID 140513716
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-2-methyl-1-(4-pyrrol-1-ylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 11409572

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide (CID 69331186) is N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide is CC(NS(=O)(=O)CCc1ccccc1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide?
The InChIKey is IQOANIBIODTHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2S/c1-19(28-31(29,30)15-14-20-6-3-2-4-7-20)25(17-21-10-12-24(26)13-11-21)23-9-5-8-22(16-23)18-27/h2-13,16,19,25,28H,14-15,17H2,1H3.
What are the key properties of N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide?
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide has a molecular weight of 453.01 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 69331186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).