4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide

C18H21NO3S — CID 10687961

IUPAC4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide
SMILESCC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13-9-11-17(12-10-13)23(21,22)19-18(14(2)15(3)20)16-7-5-4-6-8-16/h4-12,14,18-19H,1-3H3
InChIKeyKGHMPXKQNDRMAJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.24
Rot. Bonds6

About 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide

4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide (PubChem CID 10687961) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide
PubChem CID10687961
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide
SMILESCC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C18H21NO3S/c1-13-9-11-17(12-10-13)23(21,22)19-18(14(2)15(3)20)16-7-5-4-6-8-16/h4-12,14,18-19H,1-3H3
InChIKeyKGHMPXKQNDRMAJ-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Nalpha-Tosyl-L-phenylalanine chloromethyl ketone
CID 439647
4-cyclohexyl-N-[1-(4-sulfamoylphenyl)ethyl]butanamide
CID 16294017
N-(3-Chloro-2-oxo-1-(phenylmethyl)propyl)-4-methylbenzenesulfonamide
CID 9824
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
Tosyl-L-phenylalanyl Chloride
CID 7019169
4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
CID 10757857
N-Tosyl-L-lysinyl methyl ketone
CID 5289452
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672
3-{4-[(cyclohexylamino)sulfonyl]phenyl}-N-(1-phenylethyl)propanamide
CID 4040905
N-(6,6-dimethyl-5-oxo-1-phenylheptan-3-yl)-4-methylbenzenesulfonamide
CID 6636276
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide (CID 10687961) is 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide is CC(=O)C(C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide?
The InChIKey is KGHMPXKQNDRMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-9-11-17(12-10-13)23(21,22)19-18(14(2)15(3)20)16-7-5-4-6-8-16/h4-12,14,18-19H,1-3H3.
What are the key properties of 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide?
4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-3-oxo-1-phenylbutyl)benzenesulfonamide is sourced from PubChem (CID 10687961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).