N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide

C29H27NO4S — CID 135056806

IUPACN-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4S/c1-21-13-19-26(20-14-21)35(32,33)30-28(23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)29(31)24-15-17-25(34-2)18-16-24/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1
InChIKeyPXYFMWRDCVOLGO-WUFINQPMSA-N
MW485.61 g/mol
LogP5.69
Rot. Bonds9

About N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide

N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 135056806) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
PubChem CID135056806
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC NameN-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4S/c1-21-13-19-26(20-14-21)35(32,33)30-28(23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)29(31)24-15-17-25(34-2)18-16-24/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1
InChIKeyPXYFMWRDCVOLGO-WUFINQPMSA-N
XLogP5.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
CID 135064734
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[3-[2-[ditert-butyl(fluoro)-λ4-sulfanyl]oxyphenyl]-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 71739231
N-[(1R,2R)-2-[3-(4-methoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 102106512
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide (CID 135056806) is N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide is COc1ccc(C(=O)[C@@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is PXYFMWRDCVOLGO-WUFINQPMSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-21-13-19-26(20-14-21)35(32,33)30-28(23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)29(31)24-15-17-25(34-2)18-16-24/h3-20,27-28,30H,1-2H3/t27-,28+/m0/s1.
What are the key properties of N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135056806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).