1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine

C13H12BrClN2O2S — CID 62914121

IUPAC1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1
InChIInChI=1S/C13H12BrClN2O2S/c1-20(18,19)9-3-5-12(11(16)7-9)17-13-6-8(14)2-4-10(13)15/h2-7,17H,16H2,1H3
InChIKeyVZRWLZVEOCFBNZ-UHFFFAOYSA-N
MW375.68 g/mol
LogP3.83
Rot. Bonds3

About 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 62914121) has the molecular formula C13H12BrClN2O2S and a molecular weight of 375.68 g/mol. Its IUPAC name is 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID62914121
Molecular FormulaC13H12BrClN2O2S
Molecular Weight375.68 g/mol
Exact Mass373.95
IUPAC Name1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCS(=O)(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1
InChIInChI=1S/C13H12BrClN2O2S/c1-20(18,19)9-3-5-12(11(16)7-9)17-13-6-8(14)2-4-10(13)15/h2-7,17H,16H2,1H3
InChIKeyVZRWLZVEOCFBNZ-UHFFFAOYSA-N
XLogP3.83
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.68
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,4-dichlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448039
1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 65467533
1-N-(2-bromo-4-methylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448020
1-N-(3,5-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448062
3-amino-4-(2,4-dibromoanilino)-N-methylbenzenesulfonamide
CID 61475283
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 29066726
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
N-(2-amino-4-bromophenyl)-3,4-dichlorobenzenesulfonamide
CID 43344070
1-N-(3-chloro-4-methoxyphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448023
3-amino-4-chloro-N-(2,5-dibromophenyl)benzenesulfonamide
CID 61466408
4-bromo-1-N-(5-bromo-2-chlorophenyl)-5-fluorobenzene-1,2-diamine
CID 66112308
4-N-(5-bromo-2-chlorophenyl)benzene-1,4-diamine
CID 62913398

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine (CID 62914121) is 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine is CS(=O)(=O)c1ccc(Nc2cc(Br)ccc2Cl)c(N)c1.
What is the InChIKey of 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VZRWLZVEOCFBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O2S/c1-20(18,19)9-3-5-12(11(16)7-9)17-13-6-8(14)2-4-10(13)15/h2-7,17H,16H2,1H3.
What are the key properties of 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 375.68 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 62914121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).