4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide

C19H15BrClN5O3S — CID 91679890

IUPAC4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(Cl)c(N)c(Br)c4n3)cc2)cc1
InChIInChI=1S/C19H15BrClN5O3S/c1-29-13-6-2-11(3-7-13)25-30(27,28)14-8-4-12(5-9-14)26-23-16-10-15(21)18(22)17(20)19(16)24-26/h2-10,25H,22H2,1H3
InChIKeyXFIHHQFTBCSVCP-UHFFFAOYSA-N
MW508.79 g/mol
LogP4.23
Rot. Bonds5

About 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide

4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide (PubChem CID 91679890) has the molecular formula C19H15BrClN5O3S and a molecular weight of 508.79 g/mol. Its IUPAC name is 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide
PubChem CID91679890
Molecular FormulaC19H15BrClN5O3S
Molecular Weight508.79 g/mol
Exact Mass506.98
IUPAC Name4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(Cl)c(N)c(Br)c4n3)cc2)cc1
InChIInChI=1S/C19H15BrClN5O3S/c1-29-13-6-2-11(3-7-13)25-30(27,28)14-8-4-12(5-9-14)26-23-16-10-15(21)18(22)17(20)19(16)24-26/h2-10,25H,22H2,1H3
InChIKeyXFIHHQFTBCSVCP-UHFFFAOYSA-N
XLogP4.23
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.79
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide
CID 91679877
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
N-(4-amino-3,5-dichlorophenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 24563955
N-(5-bromo-3-pyridinyl)-4-methoxybenzenesulfonamide
CID 51354314
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methylbenzenesulfonamide
CID 1097865
4-bromo-6-methoxy-2-(4-propoxyphenyl)benzotriazol-5-amine
CID 91684217
N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-4-methoxybenzenesulfonamide
CID 108783146
N-[4-(3-amino-1H-pyrazolo[4,3-b]pyridin-5-yl)-3-chlorophenyl]-4-methoxybenzenesulfonamide
CID 134367287
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
4-chloro-N-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 4149169
5-amino-2-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 3521355
1-(4-aminophenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]urea
CID 166423475

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide (CID 91679890) is 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(Cl)c(N)c(Br)c4n3)cc2)cc1.
What is the InChIKey of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
The InChIKey is XFIHHQFTBCSVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O3S/c1-29-13-6-2-11(3-7-13)25-30(27,28)14-8-4-12(5-9-14)26-23-16-10-15(21)18(22)17(20)19(16)24-26/h2-10,25H,22H2,1H3.
What are the key properties of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide?
4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide has a molecular weight of 508.79 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 91679890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).