N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide

C24H24BrNO5S — CID 102280793

IUPACN-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](Br)C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24BrNO5S/c1-16-9-11-21(12-10-16)32(28,29)26-23(18-13-19(30-2)15-20(14-18)31-3)22(25)24(27)17-7-5-4-6-8-17/h4-15,22-23,26H,1-3H3/t22-,23-/m1/s1
InChIKeyCFRFCUSAIJWXIM-DHIUTWEWSA-N
MW518.43 g/mol
LogP4.68
Rot. Bonds9

About N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 102280793) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID102280793
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC NameN-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](Br)C(=O)c2ccccc2)c1
InChIInChI=1S/C24H24BrNO5S/c1-16-9-11-21(12-10-16)32(28,29)26-23(18-13-19(30-2)15-20(14-18)31-3)22(25)24(27)17-7-5-4-6-8-17/h4-15,22-23,26H,1-3H3/t22-,23-/m1/s1
InChIKeyCFRFCUSAIJWXIM-DHIUTWEWSA-N
XLogP4.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
CID 74954972
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(1R,2R)-2-[3-(3,5-dimethoxyphenyl)propylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 90152510
methyl [(1S,2S)-1-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenyl-1-thiophen-3-ylpropan-2-yl] carbonate
CID 101470451

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (CID 102280793) is N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](Br)C(=O)c2ccccc2)c1.
What is the InChIKey of N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is CFRFCUSAIJWXIM-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-16-9-11-21(12-10-16)32(28,29)26-23(18-13-19(30-2)15-20(14-18)31-3)22(25)24(27)17-7-5-4-6-8-17/h4-15,22-23,26H,1-3H3/t22-,23-/m1/s1.
What are the key properties of N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 518.43 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102280793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).