N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide

C14H12BrCl2NO2S — CID 114296882

IUPACN-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(NC(CBr)c1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12BrCl2NO2S/c15-9-13(10-4-2-1-3-5-10)18-21(19,20)14-8-11(16)6-7-12(14)17/h1-8,13,18H,9H2
InChIKeyVJXNSQSZFAZNLB-UHFFFAOYSA-N
MW409.13 g/mol
LogP4.41
Rot. Bonds5

About N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide

N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide (PubChem CID 114296882) has the molecular formula C14H12BrCl2NO2S and a molecular weight of 409.13 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
PubChem CID114296882
Molecular FormulaC14H12BrCl2NO2S
Molecular Weight409.13 g/mol
Exact Mass406.91
IUPAC NameN-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(NC(CBr)c1ccccc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12BrCl2NO2S/c15-9-13(10-4-2-1-3-5-10)18-21(19,20)14-8-11(16)6-7-12(14)17/h1-8,13,18H,9H2
InChIKeyVJXNSQSZFAZNLB-UHFFFAOYSA-N
XLogP4.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.13
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 103837069
2-[(2,5-dichlorophenyl)sulfonylamino]-2-phenylacetic acid
CID 71563429
2,5-dichloro-N-[cyano(phenyl)methyl]benzenesulfonamide
CID 60707601
2,5-dichloro-N-[(S)-(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 94015794
2,5-dichloro-N-[(R)-(2-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 92646276
2-amino-5-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 107861982
2,5-dichloro-N-(2,5-dichlorophenyl)sulfonylbenzenesulfonamide
CID 121010955
5-chloro-2-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 133160729
2,5-dichloro-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22201161
(3R)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-3-phenylpropanoate
CID 7109158
2-[(2,5-dichlorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244796
2,5-dichloro-N-[(3R)-5-hydroxy-3-phenylpentyl]benzenesulfonamide
CID 99872882

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide (CID 114296882) is N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide is O=S(=O)(NC(CBr)c1ccccc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide?
The InChIKey is VJXNSQSZFAZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO2S/c15-9-13(10-4-2-1-3-5-10)18-21(19,20)14-8-11(16)6-7-12(14)17/h1-8,13,18H,9H2.
What are the key properties of N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide?
N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide has a molecular weight of 409.13 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 114296882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).