N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide

C13H19NO3S — CID 11391555

IUPACN,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
SMILESCC(=O)C[C@H](C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14(4)11(2)9-12(3)15/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyOTWDSFUWOVORKP-NSHDSACASA-N
MW269.37 g/mol
LogP1.98
Rot. Bonds5

About N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide

N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide (PubChem CID 11391555) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
PubChem CID11391555
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
SMILESCC(=O)C[C@H](C)N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14(4)11(2)9-12(3)15/h5-8,11H,9H2,1-4H3/t11-/m0/s1
InChIKeyOTWDSFUWOVORKP-NSHDSACASA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
4-methyl-N-(4-methylphenyl)sulfonyl-N-(2-oxopropyl)benzenesulfonamide
CID 102235339
N,4-dimethyl-N-[1-(4-methylphenyl)propyl]benzenesulfonamide
CID 46210780
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
2-(4-methylphenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 9224098
S-[2-[methyl-(4-phenylphenyl)sulfonylamino]propyl] ethanethioate
CID 20732133
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
(2S)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 67639025
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide (CID 11391555) is N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide is CC(=O)C[C@H](C)N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide?
The InChIKey is OTWDSFUWOVORKP-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-5-7-13(8-6-10)18(16,17)14(4)11(2)9-12(3)15/h5-8,11H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide?
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 11391555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).