4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

C18H19ClN4O2S — CID 59438732

IUPAC4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H19ClN4O2S/c1-13-20-21-18(23(13)2)17(12-14-6-4-3-5-7-14)22-26(24,25)16-10-8-15(19)9-11-16/h3-11,17,22H,12H2,1-2H3
InChIKeyUMDMNBRNMFOPJT-UHFFFAOYSA-N
MW390.90 g/mol
LogP3.04
Rot. Bonds6

About 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide

4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 59438732) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID59438732
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESCc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C18H19ClN4O2S/c1-13-20-21-18(23(13)2)17(12-14-6-4-3-5-7-14)22-26(24,25)16-10-8-15(19)9-11-16/h3-11,17,22H,12H2,1-2H3
InChIKeyUMDMNBRNMFOPJT-UHFFFAOYSA-N
XLogP3.04
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 53.04
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-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 59438732) is 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is Cc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is UMDMNBRNMFOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c1-13-20-21-18(23(13)2)17(12-14-6-4-3-5-7-14)22-26(24,25)16-10-8-15(19)9-11-16/h3-11,17,22H,12H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 390.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 59438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).