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

C12H15BrN4O3S — CID 63331083

IUPAC5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCc1nncn1C
InChIInChI=1S/C12H15BrN4O3S/c1-17-8-14-16-12(17)5-6-15-21(18,19)11-7-9(13)3-4-10(11)20-2/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyNZHBTKXSMRCOIY-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.11
Rot. Bonds6

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

5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 63331083) has the molecular formula C12H15BrN4O3S and a molecular weight of 375.25 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID63331083
Molecular FormulaC12H15BrN4O3S
Molecular Weight375.25 g/mol
Exact Mass374.00
IUPAC Name5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCCc1nncn1C
InChIInChI=1S/C12H15BrN4O3S/c1-17-8-14-16-12(17)5-6-15-21(18,19)11-7-9(13)3-4-10(11)20-2/h3-4,7-8,15H,5-6H2,1-2H3
InChIKeyNZHBTKXSMRCOIY-UHFFFAOYSA-N
XLogP1.11
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433
5-bromo-N-[2-(3,4-dichlorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 3746979
5-bromo-2-methoxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 25048330
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
5-bromo-2-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 8843266
5-bromo-2-methoxy-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 9301756
5-bromo-2-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 103744455
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
4-amino-2-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332267
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-amino-4-bromo-2-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 116530330
2-amino-4-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 63332713

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 63331083) is 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCCc1nncn1C.
What is the InChIKey of 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is NZHBTKXSMRCOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O3S/c1-17-8-14-16-12(17)5-6-15-21(18,19)11-7-9(13)3-4-10(11)20-2/h3-4,7-8,15H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 375.25 g/mol, XLogP of 1.11, 6 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-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63331083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).