4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide

C10H13NO3S — CID 18606138

IUPAC4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C=O)cc1
InChIInChI=1S/C10H13NO3S/c1-8-3-5-10(6-4-8)15(13,14)11-9(2)7-12/h3-7,9,11H,1-2H3/t9-/m0/s1
InChIKeyPKZDQGPFJAPIPR-VIFPVBQESA-N
MW227.28 g/mol
LogP0.86
Rot. Bonds4

About 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 18606138) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID18606138
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C=O)cc1
InChIInChI=1S/C10H13NO3S/c1-8-3-5-10(6-4-8)15(13,14)11-9(2)7-12/h3-7,9,11H,1-2H3/t9-/m0/s1
InChIKeyPKZDQGPFJAPIPR-VIFPVBQESA-N
XLogP0.86
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
CID 102085271
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
4-methyl-N'-propan-2-ylbenzenesulfonohydrazide
CID 14470803
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
4-methyl-N-[1-(4-methylphenyl)-3-oxopropyl]benzenesulfonamide
CID 102380276
[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
CID 146018306
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide (CID 18606138) is 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C=O)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is PKZDQGPFJAPIPR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO3S/c1-8-3-5-10(6-4-8)15(13,14)11-9(2)7-12/h3-7,9,11H,1-2H3/t9-/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 227.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 18606138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).