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

C15H21ClN4O2S — CID 59438740

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIInChI=1S/C15H21ClN4O2S/c1-4-6-14(15-18-17-11(3)20(15)5-2)19-23(21,22)13-9-7-12(16)8-10-13/h7-10,14,19H,4-6H2,1-3H3
InChIKeyPNYQLJFUOXGDMF-UHFFFAOYSA-N
MW356.88 g/mol
LogP3.08
Rot. Bonds7

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

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide (PubChem CID 59438740) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide
PubChem CID59438740
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIInChI=1S/C15H21ClN4O2S/c1-4-6-14(15-18-17-11(3)20(15)5-2)19-23(21,22)13-9-7-12(16)8-10-13/h7-10,14,19H,4-6H2,1-3H3
InChIKeyPNYQLJFUOXGDMF-UHFFFAOYSA-N
XLogP3.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide (CID 59438740) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide is CCCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC.
What is the InChIKey of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide?
The InChIKey is PNYQLJFUOXGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c1-4-6-14(15-18-17-11(3)20(15)5-2)19-23(21,22)13-9-7-12(16)8-10-13/h7-10,14,19H,4-6H2,1-3H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide has a molecular weight of 356.88 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)butyl]benzenesulfonamide is sourced from PubChem (CID 59438740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).