4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide

C24H26N2O3S2 — CID 2288692

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H26N2O3S2/c1-19-7-6-8-20(17-19)18-30-16-15-25-24(27)21-11-13-22(14-12-21)26(2)31(28,29)23-9-4-3-5-10-23/h3-14,17H,15-16,18H2,1-2H3,(H,25,27)
InChIKeyHXSIZEOGQLCMAK-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.48
Rot. Bonds9

About 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide

4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 2288692) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
PubChem CID2288692
Molecular FormulaC24H26N2O3S2
Molecular Weight454.62 g/mol
Exact Mass454.14
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide
SMILESCc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C24H26N2O3S2/c1-19-7-6-8-20(17-19)18-30-16-15-25-24(27)21-11-13-22(14-12-21)26(2)31(28,29)23-9-4-3-5-10-23/h3-14,17H,15-16,18H2,1-2H3,(H,25,27)
InChIKeyHXSIZEOGQLCMAK-UHFFFAOYSA-N
XLogP4.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide (CID 2288692) is 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide is Cc1cccc(CSCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is HXSIZEOGQLCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-19-7-6-8-20(17-19)18-30-16-15-25-24(27)21-11-13-22(14-12-21)26(2)31(28,29)23-9-4-3-5-10-23/h3-14,17H,15-16,18H2,1-2H3,(H,25,27).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide?
4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 454.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 2288692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).