2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide

C22H23ClN4O4S — CID 139473111

IUPAC2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOC1=C(n2c(NS(=O)(=O)CCc3ccc(Cl)cc3)nnc2-c2ccco2)C(C)CC=C1
InChIInChI=1S/C22H23ClN4O4S/c1-15-5-3-6-18(30-2)20(15)27-21(19-7-4-13-31-19)24-25-22(27)26-32(28,29)14-12-16-8-10-17(23)11-9-16/h3-4,6-11,13,15H,5,12,14H2,1-2H3,(H,25,26)
InChIKeyKPEQTHCDZYNZHU-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.59
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide

2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 139473111) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
PubChem CID139473111
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOC1=C(n2c(NS(=O)(=O)CCc3ccc(Cl)cc3)nnc2-c2ccco2)C(C)CC=C1
InChIInChI=1S/C22H23ClN4O4S/c1-15-5-3-6-18(30-2)20(15)27-21(19-7-4-13-31-19)24-25-22(27)26-32(28,29)14-12-16-8-10-17(23)11-9-16/h3-4,6-11,13,15H,5,12,14H2,1-2H3,(H,25,26)
InChIKeyKPEQTHCDZYNZHU-UHFFFAOYSA-N
XLogP4.59
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide (CID 139473111) is 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide is COC1=C(n2c(NS(=O)(=O)CCc3ccc(Cl)cc3)nnc2-c2ccco2)C(C)CC=C1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?
The InChIKey is KPEQTHCDZYNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-15-5-3-6-18(30-2)20(15)27-21(19-7-4-13-31-19)24-25-22(27)26-32(28,29)14-12-16-8-10-17(23)11-9-16/h3-4,6-11,13,15H,5,12,14H2,1-2H3,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide?
2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 474.97 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[5-(furan-2-yl)-4-(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 139473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).