4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide

C13H19NO3S — CID 102085271

IUPAC4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C=O
InChIInChI=1S/C13H19NO3S/c1-4-13(11(3)9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-9,11,13-14H,4H2,1-3H3/t11-,13-/m0/s1
InChIKeyFYGKAPDHVAALGW-AAEUAGOBSA-N
MW269.37 g/mol
LogP1.89
Rot. Bonds6

About 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide

4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide (PubChem CID 102085271) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
PubChem CID102085271
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C=O
InChIInChI=1S/C13H19NO3S/c1-4-13(11(3)9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-9,11,13-14H,4H2,1-3H3/t11-,13-/m0/s1
InChIKeyFYGKAPDHVAALGW-AAEUAGOBSA-N
XLogP1.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[(1R,2S)-1-methoxy-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 57408242
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
4-methyl-N-[2-methyl-1-(4-methylphenyl)sulfonylbutyl]benzenesulfonamide
CID 71762025
N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
4-(ethylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 61470642

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide (CID 102085271) is 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)C=O.
What is the InChIKey of 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide?
The InChIKey is FYGKAPDHVAALGW-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-13(11(3)9-15)14-18(16,17)12-7-5-10(2)6-8-12/h5-9,11,13-14H,4H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide?
4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R,3S)-2-methyl-1-oxopentan-3-yl]benzenesulfonamide is sourced from PubChem (CID 102085271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).