2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide

C13H10BrCl2NO3S — CID 103878560

IUPAC2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H10BrCl2NO3S/c1-7-2-3-12(9(14)4-7)21(19,20)17-8-5-10(15)13(18)11(16)6-8/h2-6,17-18H,1H3
InChIKeyFQBMKFJIHLWEPI-UHFFFAOYSA-N
MW411.10 g/mol
LogP4.57
Rot. Bonds3

About 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide

2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 103878560) has the molecular formula C13H10BrCl2NO3S and a molecular weight of 411.10 g/mol. Its IUPAC name is 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
PubChem CID103878560
Molecular FormulaC13H10BrCl2NO3S
Molecular Weight411.10 g/mol
Exact Mass408.89
IUPAC Name2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(Br)c1
InChIInChI=1S/C13H10BrCl2NO3S/c1-7-2-3-12(9(14)4-7)21(19,20)17-8-5-10(15)13(18)11(16)6-8/h2-6,17-18H,1H3
InChIKeyFQBMKFJIHLWEPI-UHFFFAOYSA-N
XLogP4.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.10
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-(3,5-dichloro-4-hydroxyphenyl)benzenesulfonamide
CID 107681665
N-(4-aminophenyl)-2-bromo-4-methylbenzenesulfonamide
CID 43602585
N-(4-acetylphenyl)-2-bromo-4-methylbenzenesulfonamide
CID 35506281
4-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-fluorobenzenesulfonamide
CID 116527677
2-bromo-N-(4-bromo-3-fluorophenyl)-4-methylbenzenesulfonamide
CID 65436218
2-bromo-N-(4-bromo-2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 107792937
2-bromo-N-(2-chloro-4,6-difluorophenyl)-4-methylbenzenesulfonamide
CID 82888797
2-bromo-N-(3-tert-butylphenyl)-4-methylbenzenesulfonamide
CID 90068343
N-(3,5-dichloro-4-hydroxyphenyl)-5-fluoro-2-methylbenzenesulfonamide
CID 82880647
2-bromo-N-(5-chloro-2-methylphenyl)-4-methylbenzenesulfonamide
CID 35508307
1-[4-[(2-bromo-4-methylphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 39829886
4-bromo-N-(2-bromo-4-methylphenyl)-2-chlorobenzenesulfonamide
CID 28829084

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide (CID 103878560) is 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is FQBMKFJIHLWEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO3S/c1-7-2-3-12(9(14)4-7)21(19,20)17-8-5-10(15)13(18)11(16)6-8/h2-6,17-18H,1H3.
What are the key properties of 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide?
2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 411.10 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 103878560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).