2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

C25H27ClN2O3S2 — CID 51343251

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-19(2)20-8-12-22(13-9-20)28(33(30,31)24-6-4-3-5-7-24)18-25(29)27-16-17-32-23-14-10-21(26)11-15-23/h3-15,19H,16-18H2,1-2H3,(H,27,29)
InChIKeyWJEAVIMQEZVZCL-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.57
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (PubChem CID 51343251) has the molecular formula C25H27ClN2O3S2 and a molecular weight of 503.09 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
PubChem CID51343251
Molecular FormulaC25H27ClN2O3S2
Molecular Weight503.09 g/mol
Exact Mass502.12
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27ClN2O3S2/c1-19(2)20-8-12-22(13-9-20)28(33(30,31)24-6-4-3-5-7-24)18-25(29)27-16-17-32-23-14-10-21(26)11-15-23/h3-15,19H,16-18H2,1-2H3,(H,27,29)
InChIKeyWJEAVIMQEZVZCL-UHFFFAOYSA-N
XLogP5.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343359
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30200074
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2176573
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(4-chlorophenyl)methyl]acetamide
CID 1338503
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30242190
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343778
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51343725
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30200017
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]acetamide
CID 28589257

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide (CID 51343251) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is CC(C)c1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
The InChIKey is WJEAVIMQEZVZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S2/c1-19(2)20-8-12-22(13-9-20)28(33(30,31)24-6-4-3-5-7-24)18-25(29)27-16-17-32-23-14-10-21(26)11-15-23/h3-15,19H,16-18H2,1-2H3,(H,27,29).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide has a molecular weight of 503.09 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 51343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).