N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide

C23H22BrNO4S — CID 102280791

IUPACN-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](Br)c2ccccc2)cc1
InChIInChI=1S/C23H22BrNO4S/c1-16-8-14-20(15-9-16)30(27,28)25-22(21(24)17-6-4-3-5-7-17)23(26)18-10-12-19(29-2)13-11-18/h3-15,21-22,25H,1-2H3/t21-,22-/m1/s1
InChIKeyBPGCLDFFWZRKEU-FGZHOGPDSA-N
MW488.40 g/mol
LogP4.67
Rot. Bonds8

About N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide

N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 102280791) has the molecular formula C23H22BrNO4S and a molecular weight of 488.40 g/mol. Its IUPAC name is N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID102280791
Molecular FormulaC23H22BrNO4S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC NameN-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](Br)c2ccccc2)cc1
InChIInChI=1S/C23H22BrNO4S/c1-16-8-14-20(15-9-16)30(27,28)25-22(21(24)17-6-4-3-5-7-17)23(26)18-10-12-19(29-2)13-11-18/h3-15,21-22,25H,1-2H3/t21-,22-/m1/s1
InChIKeyBPGCLDFFWZRKEU-FGZHOGPDSA-N
XLogP4.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305
dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
CID 102224653
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 102027950
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide (CID 102280791) is N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide is COc1ccc(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](Br)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is BPGCLDFFWZRKEU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H22BrNO4S/c1-16-8-14-20(15-9-16)30(27,28)25-22(21(24)17-6-4-3-5-7-17)23(26)18-10-12-19(29-2)13-11-18/h3-15,21-22,25H,1-2H3/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 488.40 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102280791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).