N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide

C22H20BrNO3S — CID 102280789

IUPACN-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrNO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(17-8-4-2-5-9-17)20(23)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3/t20-,21-/m1/s1
InChIKeyMNXLAJPTLRUVCE-NHCUHLMSSA-N
MW458.38 g/mol
LogP4.66
Rot. Bonds7

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

N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 102280789) has the molecular formula C22H20BrNO3S and a molecular weight of 458.38 g/mol. Its IUPAC name is N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
PubChem CID102280789
Molecular FormulaC22H20BrNO3S
Molecular Weight458.38 g/mol
Exact Mass457.03
IUPAC NameN-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20BrNO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(17-8-4-2-5-9-17)20(23)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3/t20-,21-/m1/s1
InChIKeyMNXLAJPTLRUVCE-NHCUHLMSSA-N
XLogP4.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 135058637
(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-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S,2R)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide;N-[(1R,2S)-2-(benzhydrylideneamino)-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 139042258
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
[1-(benzenesulfonamido)-3-oxo-1,3-diphenylpropan-2-yl]-dimethylsulfanium
CID 10788532
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide (CID 102280789) is N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@@H](Br)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is MNXLAJPTLRUVCE-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H20BrNO3S/c1-16-12-14-19(15-13-16)28(26,27)24-21(17-8-4-2-5-9-17)20(23)22(25)18-10-6-3-7-11-18/h2-15,20-21,24H,1H3/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 458.38 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102280789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).