4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide

C21H27NO3S — CID 10809381

IUPAC4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
SMILESCCC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-4-21(23)17(3)14-19(15-18-8-6-5-7-9-18)22-26(24,25)20-12-10-16(2)11-13-20/h5-13,17,19,22H,4,14-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyZLXXZPQLJLUUFR-PKOBYXMFSA-N
MW373.52 g/mol
LogP3.89
Rot. Bonds9

About 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide

4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide (PubChem CID 10809381) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
PubChem CID10809381
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide
SMILESCCC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO3S/c1-4-21(23)17(3)14-19(15-18-8-6-5-7-9-18)22-26(24,25)20-12-10-16(2)11-13-20/h5-13,17,19,22H,4,14-15H2,1-3H3/t17-,19+/m0/s1
InChIKeyZLXXZPQLJLUUFR-PKOBYXMFSA-N
XLogP3.89
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2S)-2-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 67632611
N-[(2S)-1-(2,6-dibromophenyl)-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 165342128
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide (CID 10809381) is 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide is CCC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide?
The InChIKey is ZLXXZPQLJLUUFR-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-4-21(23)17(3)14-19(15-18-8-6-5-7-9-18)22-26(24,25)20-12-10-16(2)11-13-20/h5-13,17,19,22H,4,14-15H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide?
4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R,4S)-4-methyl-5-oxo-1-phenylheptan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).