2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide

C23H23BrN2O3S — CID 1321083

IUPAC2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C23H23BrN2O3S/c1-16-8-7-11-22(18(16)3)26(30(28,29)20-9-5-4-6-10-20)15-23(27)25-19-12-13-21(24)17(2)14-19/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyFJJPDDJNJZIEFF-UHFFFAOYSA-N
MW487.42 g/mol
LogP5.21
Rot. Bonds6

About 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide

2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 1321083) has the molecular formula C23H23BrN2O3S and a molecular weight of 487.42 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide
PubChem CID1321083
Molecular FormulaC23H23BrN2O3S
Molecular Weight487.42 g/mol
Exact Mass486.06
IUPAC Name2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide
SMILESCc1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C23H23BrN2O3S/c1-16-8-7-11-22(18(16)3)26(30(28,29)20-9-5-4-6-10-20)15-23(27)25-19-12-13-21(24)17(2)14-19/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyFJJPDDJNJZIEFF-UHFFFAOYSA-N
XLogP5.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide (CID 1321083) is 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)ccc1Br.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide?
The InChIKey is FJJPDDJNJZIEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S/c1-16-8-7-11-22(18(16)3)26(30(28,29)20-9-5-4-6-10-20)15-23(27)25-19-12-13-21(24)17(2)14-19/h4-14H,15H2,1-3H3,(H,25,27).
What are the key properties of 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide?
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 487.42 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 1321083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).