2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C24H25ClN2O3S2 — CID 51343725

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2O3S2/c1-18-8-12-21(13-9-18)31-15-14-26-24(28)17-27(20-11-10-19(2)23(25)16-20)32(29,30)22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,26,28)
InChIKeyANODRPHCPLIJAD-UHFFFAOYSA-N
MW489.06 g/mol
LogP5.06
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 51343725) has the molecular formula C24H25ClN2O3S2 and a molecular weight of 489.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID51343725
Molecular FormulaC24H25ClN2O3S2
Molecular Weight489.06 g/mol
Exact Mass488.10
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H25ClN2O3S2/c1-18-8-12-21(13-9-18)31-15-14-26-24(28)17-27(20-11-10-19(2)23(25)16-20)32(29,30)22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,26,28)
InChIKeyANODRPHCPLIJAD-UHFFFAOYSA-N
XLogP5.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.06
LogP ≤ 55.06
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)-3-chloroanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2267149
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51344639
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344397
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035232
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305246
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51344104
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343251
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51343907
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343778
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 51343359
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2896407

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 51343725) is 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is ANODRPHCPLIJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S2/c1-18-8-12-21(13-9-18)31-15-14-26-24(28)17-27(20-11-10-19(2)23(25)16-20)32(29,30)22-6-4-3-5-7-22/h3-13,16H,14-15,17H2,1-2H3,(H,26,28).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 489.06 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 51343725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).