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

C20H21ClN4O2S2 — CID 4318239

IUPAC4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESC=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H21ClN4O2S2/c1-3-13-28-20-23-22-19(25(20)2)18(14-15-7-5-4-6-8-15)24-29(26,27)17-11-9-16(21)10-12-17/h3-12,18,24H,1,13-14H2,2H3
InChIKeyXNMRNPKDOPOZBB-UHFFFAOYSA-N
MW449.00 g/mol
LogP4.01
Rot. Bonds9

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

4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (PubChem CID 4318239) has the molecular formula C20H21ClN4O2S2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
PubChem CID4318239
Molecular FormulaC20H21ClN4O2S2
Molecular Weight449.00 g/mol
Exact Mass448.08
IUPAC Name4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide
SMILESC=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C20H21ClN4O2S2/c1-3-13-28-20-23-22-19(25(20)2)18(14-15-7-5-4-6-8-15)24-29(26,27)17-11-9-16(21)10-12-17/h3-12,18,24H,1,13-14H2,2H3
InChIKeyXNMRNPKDOPOZBB-UHFFFAOYSA-N
XLogP4.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide (CID 4318239) is 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is C=CCSc1nnc(C(Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
The InChIKey is XNMRNPKDOPOZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S2/c1-3-13-28-20-23-22-19(25(20)2)18(14-15-7-5-4-6-8-15)24-29(26,27)17-11-9-16(21)10-12-17/h3-12,18,24H,1,13-14H2,2H3.
What are the key properties of 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide?
4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide has a molecular weight of 449.00 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 4318239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).