4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide

C24H23ClN2O2S — CID 58129247

IUPAC4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(CCc1ccccc1)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O2S/c1-19(7-8-20-5-3-2-4-6-20)27(18-22-11-9-21(17-26)10-12-22)30(28,29)24-15-13-23(25)14-16-24/h2-6,9-16,19H,7-8,18H2,1H3
InChIKeyPDLPTXHLKFOQDY-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.42
Rot. Bonds8

About 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide

4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide (PubChem CID 58129247) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
PubChem CID58129247
Molecular FormulaC24H23ClN2O2S
Molecular Weight438.98 g/mol
Exact Mass438.12
IUPAC Name4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
SMILESCC(CCc1ccccc1)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClN2O2S/c1-19(7-8-20-5-3-2-4-6-20)27(18-22-11-9-21(17-26)10-12-22)30(28,29)24-15-13-23(25)14-16-24/h2-6,9-16,19H,7-8,18H2,1H3
InChIKeyPDLPTXHLKFOQDY-UHFFFAOYSA-N
XLogP5.42
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2R)-2-(hydroxymethyl)-3-methylbutyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 67367072
N-(benzenesulfonyl)-N-[(4-cyanophenyl)methyl]benzenesulfonamide
CID 135065156
N-[(2R)-butan-2-yl]-4-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 67367150
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
4-chloro-N-[(6-cyano-3-pyridinyl)methyl]-N-(1-phenylpropyl)benzenesulfonamide
CID 77244914
4-chloro-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1S)-1-phenylpropyl]benzenesulfonamide
CID 66978799
N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
5-[benzyl-(4-cyanophenyl)sulfonylamino]-2-fluoro-N-propan-2-ylbenzamide
CID 46182359
(2R)-2-[(4-chlorophenyl)sulfonyl-[[4-(methylaminomethyl)phenyl]methyl]amino]-4-methylpentanoic acid
CID 154081171
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N-benzyl-4-cyano-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
CID 72736359
4-chloro-N-[(4-cyanophenyl)methyl]-N-(isoquinolin-3-ylmethyl)benzenesulfonamide
CID 58129078

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide (CID 58129247) is 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide is CC(CCc1ccccc1)N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
The InChIKey is PDLPTXHLKFOQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-19(7-8-20-5-3-2-4-6-20)27(18-22-11-9-21(17-26)10-12-22)30(28,29)24-15-13-23(25)14-16-24/h2-6,9-16,19H,7-8,18H2,1H3.
What are the key properties of 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide?
4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide has a molecular weight of 438.98 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-cyanophenyl)methyl]-N-(4-phenylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 58129247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).