4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide

C21H20ClNO2S2 — CID 4544366

IUPAC4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
SMILESCc1ccc(SC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H20ClNO2S2/c1-16-7-11-19(12-8-16)26-21(17-5-3-2-4-6-17)15-23-27(24,25)20-13-9-18(22)10-14-20/h2-14,21,23H,15H2,1H3
InChIKeyPOLHAIBCMQABTA-UHFFFAOYSA-N
MW417.98 g/mol
LogP5.46
Rot. Bonds7

About 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide

4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide (PubChem CID 4544366) has the molecular formula C21H20ClNO2S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
PubChem CID4544366
Molecular FormulaC21H20ClNO2S2
Molecular Weight417.98 g/mol
Exact Mass417.06
IUPAC Name4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
SMILESCc1ccc(SC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C21H20ClNO2S2/c1-16-7-11-19(12-8-16)26-21(17-5-3-2-4-6-17)15-23-27(24,25)20-13-9-18(22)10-14-20/h2-14,21,23H,15H2,1H3
InChIKeyPOLHAIBCMQABTA-UHFFFAOYSA-N
XLogP5.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
N-[2-(4-chlorophenyl)-2-propylsulfanylethyl]-4-methylbenzenesulfonamide
CID 51356515
4-chloro-N-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylethyl]benzenesulfonamide
CID 2345300
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
N-[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylethyl]-4-chlorobenzenesulfonamide
CID 2345318
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-[2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 51356051

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide (CID 4544366) is 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide is Cc1ccc(SC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide?
The InChIKey is POLHAIBCMQABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2S2/c1-16-7-11-19(12-8-16)26-21(17-5-3-2-4-6-17)15-23-27(24,25)20-13-9-18(22)10-14-20/h2-14,21,23H,15H2,1H3.
What are the key properties of 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide has a molecular weight of 417.98 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 4544366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).