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

C11H13BrN4O2S — CID 64529312

IUPAC4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H13BrN4O2S/c1-8-6-9(2-3-10(8)12)19(17,18)15-5-4-11-13-7-14-16-11/h2-3,6-7,15H,4-5H2,1H3,(H,13,14,16)
InChIKeyBNUANSQTIVLTBA-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.40
Rot. Bonds5

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

4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 64529312) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID64529312
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1Br
InChIInChI=1S/C11H13BrN4O2S/c1-8-6-9(2-3-10(8)12)19(17,18)15-5-4-11-13-7-14-16-11/h2-3,6-7,15H,4-5H2,1H3,(H,13,14,16)
InChIKeyBNUANSQTIVLTBA-UHFFFAOYSA-N
XLogP1.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771
4-bromo-N-[2-(4-chlorophenyl)ethyl]-3-methylbenzenesulfonamide
CID 60640413
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
2-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-sulfonamide
CID 64523776
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 64531595
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106067944
4-bromo-3-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825079
6-(ethylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64524954
2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 103962550

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 64529312) is 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)ccc1Br.
What is the InChIKey of 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is BNUANSQTIVLTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-8-6-9(2-3-10(8)12)19(17,18)15-5-4-11-13-7-14-16-11/h2-3,6-7,15H,4-5H2,1H3,(H,13,14,16).
What are the key properties of 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 64529312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).