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

C15H19ClN4O2S — CID 59438807

IUPAC4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIInChI=1S/C15H19ClN4O2S/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/h4,7-10,14,19H,1,5-6H2,2-3H3
InChIKeyRGRSBKVZSZLURO-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.86
Rot. Bonds7

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

4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide (PubChem CID 59438807) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide
PubChem CID59438807
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide
SMILESC=CCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(C)n1CC
InChIInChI=1S/C15H19ClN4O2S/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/h4,7-10,14,19H,1,5-6H2,2-3H3
InChIKeyRGRSBKVZSZLURO-UHFFFAOYSA-N
XLogP2.86
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(1R)-1-(4-ethyl-5-methoxy-1,2,4-triazol-3-yl)ethyl]-4-fluorobenzenesulfonamide
CID 57699087
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
CID 59438827
4-chloro-N-[1-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
CID 118729154
4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
CID 118729157
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 118729158
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729159
4-chloro-N-[1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729162
4-chloro-N-[(1R)-1-(4,5-diethyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 118729163
4-chloro-N-hydroxy-N-{[4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]methyl}benzenesulfonamide
CID 1475294
4-Chloro-N-[2-(3,5-dimethyl-[1,2,4]triazol-1-yl)-propyl]-benzenesulfonamide
CID 6499828
4-Chloro-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499841
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethyl]-benzenesulfonamide
CID 6499847

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide (CID 59438807) is 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide is C=CCC(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)but-3-enyl]benzenesulfonamide?
The InChIKey is RGRSBKVZSZLURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/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/h4,7-10,14,19H,1,5-6H2,2-3H3.
What are the key properties of 4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide?
4-chloro-N-[1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)but-3-enyl]benzenesulfonamide has a molecular weight of 354.86 g/mol, XLogP of 2.86, 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)but-3-enyl]benzenesulfonamide is sourced from PubChem (CID 59438807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).