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

C19H15BrClN5O2S — CID 91679877

IUPAC4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(Cl)c(N)c(Br)c4n3)cc2)cc1
InChIInChI=1S/C19H15BrClN5O2S/c1-11-2-4-12(5-3-11)25-29(27,28)14-8-6-13(7-9-14)26-23-16-10-15(21)18(22)17(20)19(16)24-26/h2-10,25H,22H2,1H3
InChIKeyVSAAHKVJTKHFFD-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.53
Rot. Bonds4

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

4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 91679877) has the molecular formula C19H15BrClN5O2S and a molecular weight of 492.79 g/mol. Its IUPAC name is 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide
PubChem CID91679877
Molecular FormulaC19H15BrClN5O2S
Molecular Weight492.79 g/mol
Exact Mass490.98
IUPAC Name4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(Cl)c(N)c(Br)c4n3)cc2)cc1
InChIInChI=1S/C19H15BrClN5O2S/c1-11-2-4-12(5-3-11)25-29(27,28)14-8-6-13(7-9-14)26-23-16-10-15(21)18(22)17(20)19(16)24-26/h2-10,25H,22H2,1H3
InChIKeyVSAAHKVJTKHFFD-UHFFFAOYSA-N
XLogP4.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)benzenesulfonamide
CID 91679890
N-[2-(4-chlorophenyl)benzotriazol-5-yl]-4-methylbenzenesulfonamide
CID 169371169
N-(4-bromo-3,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 169370356
N-[4-(5-chloro-3-methylpyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370933
N-[4-(3-bromo-1,2,4-triazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 169371262
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 36591359
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
CID 169372023
4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzenesulfonamide
CID 17220334
N-(3-chloro-5-methylphenyl)-4-methylbenzenesulfonamide
CID 54422593
4-methyl-N-(3-methyl-4-oxoquinazolin-6-yl)benzenesulfonamide
CID 169372734

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide (CID 91679877) is 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(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-methylphenyl)benzenesulfonamide?
The InChIKey is VSAAHKVJTKHFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O2S/c1-11-2-4-12(5-3-11)25-29(27,28)14-8-6-13(7-9-14)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-methylphenyl)benzenesulfonamide?
4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 492.79 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-bromo-6-chlorobenzotriazol-2-yl)-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 91679877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).