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

C17H19NO3S — CID 10757857

IUPAC4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S/c1-14-7-9-17(10-8-14)22(20,21)18-16(11-12-19)13-15-5-3-2-4-6-15/h2-10,12,16,18H,11,13H2,1H3/t16-/m1/s1
InChIKeyPGPZGZIUHWZLRT-MRXNPFEDSA-N
MW317.41 g/mol
LogP2.47
Rot. Bonds7

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

4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide (PubChem CID 10757857) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
PubChem CID10757857
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CC=O)Cc2ccccc2)cc1
InChIInChI=1S/C17H19NO3S/c1-14-7-9-17(10-8-14)22(20,21)18-16(11-12-19)13-15-5-3-2-4-6-15/h2-10,12,16,18H,11,13H2,1H3/t16-/m1/s1
InChIKeyPGPZGZIUHWZLRT-MRXNPFEDSA-N
XLogP2.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide (CID 10757857) is 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CC=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide?
The InChIKey is PGPZGZIUHWZLRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-14-7-9-17(10-8-14)22(20,21)18-16(11-12-19)13-15-5-3-2-4-6-15/h2-10,12,16,18H,11,13H2,1H3/t16-/m1/s1.
What are the key properties of 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-4-oxo-1-phenylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10757857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).