N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide

C18H21NO3S — CID 768834

IUPACN-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-13(2)12-15-4-10-18(11-5-15)23(21,22)19-17-8-6-16(7-9-17)14(3)20/h4-11,13,19H,12H2,1-3H3
InChIKeyXXCHTHVYNFKJHW-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.89
Rot. Bonds6

About N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide

N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 768834) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide
PubChem CID768834
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-13(2)12-15-4-10-18(11-5-15)23(21,22)19-17-8-6-16(7-9-17)14(3)20/h4-11,13,19H,12H2,1-3H3
InChIKeyXXCHTHVYNFKJHW-UHFFFAOYSA-N
XLogP3.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide (CID 768834) is N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide is CC(=O)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is XXCHTHVYNFKJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13(2)12-15-4-10-18(11-5-15)23(21,22)19-17-8-6-16(7-9-17)14(3)20/h4-11,13,19H,12H2,1-3H3.
What are the key properties of N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide?
N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 768834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).