2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide

C14H12BrClN4O2S — CID 166373239

IUPAC2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)nnn3C)c(Br)c1
InChIInChI=1S/C14H12BrClN4O2S/c1-8-5-10(15)14(11(16)6-8)23(21,22)18-9-3-4-13-12(7-9)17-19-20(13)2/h3-7,18H,1-2H3
InChIKeyMTJMOHMCSWJIMW-UHFFFAOYSA-N
MW415.70 g/mol
LogP3.49
Rot. Bonds3

About 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide

2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide (PubChem CID 166373239) has the molecular formula C14H12BrClN4O2S and a molecular weight of 415.70 g/mol. Its IUPAC name is 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
PubChem CID166373239
Molecular FormulaC14H12BrClN4O2S
Molecular Weight415.70 g/mol
Exact Mass413.96
IUPAC Name2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
SMILESCc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)nnn3C)c(Br)c1
InChIInChI=1S/C14H12BrClN4O2S/c1-8-5-10(15)14(11(16)6-8)23(21,22)18-9-3-4-13-12(7-9)17-19-20(13)2/h3-7,18H,1-2H3
InChIKeyMTJMOHMCSWJIMW-UHFFFAOYSA-N
XLogP3.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide
CID 169370714
5-chloro-N-(1-methylbenzotriazol-5-yl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 166373262
N-(6-bromo-3-pyridinyl)-2,4,6-trichlorobenzenesulfonamide
CID 103775541
1-methylbenzotriazole-5-sulfonyl chloride
CID 83671062
4-bromo-N-(2-bromo-4-methylphenyl)-2,6-dichlorobenzenesulfonamide
CID 28829086
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
4-amino-2,6-dichloro-N-(4-methylphenyl)benzenesulfonamide
CID 43257455
4-bromo-N-(2-bromo-5-methylphenyl)-2,6-dichlorobenzenesulfonamide
CID 82747202
5-bromo-3-methyl-N-quinoxalin-6-yltriazole-4-sulfonamide
CID 103354478
N-(3-bromo-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 104779597
2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 10409141
N-(3,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 3682880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide (CID 166373239) is 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide is Cc1cc(Cl)c(S(=O)(=O)Nc2ccc3c(c2)nnn3C)c(Br)c1.
What is the InChIKey of 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide?
The InChIKey is MTJMOHMCSWJIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN4O2S/c1-8-5-10(15)14(11(16)6-8)23(21,22)18-9-3-4-13-12(7-9)17-19-20(13)2/h3-7,18H,1-2H3.
What are the key properties of 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide?
2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide has a molecular weight of 415.70 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-4-methyl-N-(1-methylbenzotriazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 166373239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).