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

C23H21BrClNO3S — CID 44817450

IUPACN-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)c2ccccc2)[C@H](Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21BrClNO3S/c1-16-8-14-20(15-9-16)30(28,29)26(2)22(23(27)18-6-4-3-5-7-18)21(24)17-10-12-19(25)13-11-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyKSYVRFZTBWPNDU-FGZHOGPDSA-N
MW506.85 g/mol
LogP5.66
Rot. Bonds7

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

N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 44817450) has the molecular formula C23H21BrClNO3S and a molecular weight of 506.85 g/mol. Its IUPAC name is N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID44817450
Molecular FormulaC23H21BrClNO3S
Molecular Weight506.85 g/mol
Exact Mass505.01
IUPAC NameN-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)c2ccccc2)[C@H](Br)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21BrClNO3S/c1-16-8-14-20(15-9-16)30(28,29)26(2)22(23(27)18-6-4-3-5-7-18)21(24)17-10-12-19(25)13-11-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyKSYVRFZTBWPNDU-FGZHOGPDSA-N
XLogP5.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 11974529
N-[2-bromo-2-(4-chlorophenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 101495550
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
CID 7062742
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 126190062
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
[1-(benzenesulfonyl)-2-(4-chlorophenyl)-2-oxoethyl] 4-methylbenzenesulfonate
CID 12002946
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)benzamide
CID 19210622
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide (CID 44817450) is N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)c2ccccc2)[C@H](Br)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is KSYVRFZTBWPNDU-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H21BrClNO3S/c1-16-8-14-20(15-9-16)30(28,29)26(2)22(23(27)18-6-4-3-5-7-18)21(24)17-10-12-19(25)13-11-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1.
What are the key properties of N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide?
N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 506.85 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-phenylpropan-2-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44817450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).