5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C11H13BrN4O3S — CID 47158433

IUPAC5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H13BrN4O3S/c1-16-7-13-15-11(16)6-14-20(17,18)10-5-8(12)3-4-9(10)19-2/h3-5,7,14H,6H2,1-2H3
InChIKeyNQVSJHDOGKYNDW-UHFFFAOYSA-N
MW361.22 g/mol
LogP1.06
Rot. Bonds5

About 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 47158433) has the molecular formula C11H13BrN4O3S and a molecular weight of 361.22 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID47158433
Molecular FormulaC11H13BrN4O3S
Molecular Weight361.22 g/mol
Exact Mass359.99
IUPAC Name5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1nncn1C
InChIInChI=1S/C11H13BrN4O3S/c1-16-7-13-15-11(16)6-14-20(17,18)10-5-8(12)3-4-9(10)19-2/h3-5,7,14H,6H2,1-2H3
InChIKeyNQVSJHDOGKYNDW-UHFFFAOYSA-N
XLogP1.06
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63331083
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxybenzenesulfonamide
CID 3338013
5-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 27245863
5-bromo-2-methoxy-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 60824545
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 61073302
2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126563
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-bromo-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 35609931

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 47158433) is 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCc1nncn1C.
What is the InChIKey of 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is NQVSJHDOGKYNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O3S/c1-16-7-13-15-11(16)6-14-20(17,18)10-5-8(12)3-4-9(10)19-2/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 361.22 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47158433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).