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

C22H19BrN2O5S — CID 135058637

IUPACN-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19BrN2O5S/c1-15-10-12-19(13-11-15)31(29,30)24-21(17-8-5-9-18(14-17)25(27)28)20(23)22(26)16-6-3-2-4-7-16/h2-14,20-21,24H,1H3/t20-,21-/m1/s1
InChIKeyUBVVKYCQFFOAQT-NHCUHLMSSA-N
MW503.37 g/mol
LogP4.57
Rot. Bonds8

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

N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 135058637) has the molecular formula C22H19BrN2O5S and a molecular weight of 503.37 g/mol. Its IUPAC name is N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID135058637
Molecular FormulaC22H19BrN2O5S
Molecular Weight503.37 g/mol
Exact Mass502.02
IUPAC NameN-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](Br)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19BrN2O5S/c1-15-10-12-19(13-11-15)31(29,30)24-21(17-8-5-9-18(14-17)25(27)28)20(23)22(26)16-6-3-2-4-7-16/h2-14,20-21,24H,1H3/t20-,21-/m1/s1
InChIKeyUBVVKYCQFFOAQT-NHCUHLMSSA-N
XLogP4.57
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
methyl (2S,3S)-2-(benzhydrylideneamino)-3-[(4-methylphenyl)sulfonylamino]-3-(3-nitrophenyl)propanoate
CID 66554006
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
N-[(S)-[dimethyl(phenyl)silyl]-(3-nitrophenyl)methyl]-4-methylbenzenesulfonamide
CID 164686349
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
(2S,3R)-3-methoxy-2-(methylamino)-3-(3-nitrophenyl)-1-phenylpropan-1-one
CID 914355
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
N-[2-(benzhydrylideneamino)-1,2-bis(3-methylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 155931491
N-[(4-methylphenyl)sulfonyl-(3-nitrophenyl)methyl]aniline
CID 57238089
(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)pentanamide
CID 9411090

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide (CID 135058637) is N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](Br)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is UBVVKYCQFFOAQT-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H19BrN2O5S/c1-15-10-12-19(13-11-15)31(29,30)24-21(17-8-5-9-18(14-17)25(27)28)20(23)22(26)16-6-3-2-4-7-16/h2-14,20-21,24H,1H3/t20-,21-/m1/s1.
What are the key properties of N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-bromo-1-(3-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 503.37 g/mol, XLogP of 4.57, 8 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-nitrophenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135058637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).