4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide

C17H17BrN4O2S — CID 39341746

IUPAC4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C17H17BrN4O2S/c1-3-22-11-19-20-17(22)13-5-4-6-14(10-13)21-25(23,24)15-7-8-16(18)12(2)9-15/h4-11,21H,3H2,1-2H3
InChIKeyJBLXMBJNWUEWQX-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.84
Rot. Bonds5

About 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide

4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide (PubChem CID 39341746) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide
PubChem CID39341746
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC Name4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide
SMILESCCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(Br)c(C)c2)c1
InChIInChI=1S/C17H17BrN4O2S/c1-3-22-11-19-20-17(22)13-5-4-6-14(10-13)21-25(23,24)15-7-8-16(18)12(2)9-15/h4-11,21H,3H2,1-2H3
InChIKeyJBLXMBJNWUEWQX-UHFFFAOYSA-N
XLogP3.84
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]sulfamoyl]benzamide
CID 46547591
4-cyano-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 39341757
4-bromo-N-(3-ethylphenyl)-3-methylbenzenesulfonamide
CID 60641368
4-fluoro-3-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 46972234
4-bromo-N-(3-fluorophenyl)-3-methylbenzenesulfonamide
CID 7938634
4-bromo-N-(3-iodophenyl)-3-methylbenzenesulfonamide
CID 60640765
2-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-5-methoxybenzamide
CID 32572851
4-bromo-N-(3,5-difluorophenyl)-3-methylbenzenesulfonamide
CID 35940070
3-[(4-bromo-3-methylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580790
1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
CID 75414493
3-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-methyl-3-oxopropanoic acid
CID 122065291
3-bromo-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]benzamide
CID 78875761

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide (CID 39341746) is 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide is CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(Br)c(C)c2)c1.
What is the InChIKey of 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is JBLXMBJNWUEWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-3-22-11-19-20-17(22)13-5-4-6-14(10-13)21-25(23,24)15-7-8-16(18)12(2)9-15/h4-11,21H,3H2,1-2H3.
What are the key properties of 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide?
4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 421.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 39341746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).