2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide

C24H25ClN4O6S — CID 134543802

IUPAC2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOCc1ccc(-c2nnc(NS(=O)(=O)CCc3ccc(Cl)cc3)n2-c2c(OC)cccc2OC)o1
InChIInChI=1S/C24H25ClN4O6S/c1-32-15-18-11-12-21(35-18)23-26-27-24(29(23)22-19(33-2)5-4-6-20(22)34-3)28-36(30,31)14-13-16-7-9-17(25)10-8-16/h4-12H,13-15H2,1-3H3,(H,27,28)
InChIKeyRXSLYYRXVNGHDD-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.33
Rot. Bonds11

About 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide

2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide (PubChem CID 134543802) has the molecular formula C24H25ClN4O6S and a molecular weight of 533.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
PubChem CID134543802
Molecular FormulaC24H25ClN4O6S
Molecular Weight533.01 g/mol
Exact Mass532.12
IUPAC Name2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide
SMILESCOCc1ccc(-c2nnc(NS(=O)(=O)CCc3ccc(Cl)cc3)n2-c2c(OC)cccc2OC)o1
InChIInChI=1S/C24H25ClN4O6S/c1-32-15-18-11-12-21(35-18)23-26-27-24(29(23)22-19(33-2)5-4-6-20(22)34-3)28-36(30,31)14-13-16-7-9-17(25)10-8-16/h4-12H,13-15H2,1-3H3,(H,27,28)
InChIKeyRXSLYYRXVNGHDD-UHFFFAOYSA-N
XLogP4.33
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134541219
N-[4-(2,6-dimethoxyphenyl)-5-(5-ethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542682
N-[5-[2-(4-chlorophenyl)-6-methyl-3-pyridinyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]ethanesulfonamide
CID 140772562
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 134552923
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
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
CID 142359501
N-[4-(2,6-dimethoxyphenyl)-5-(4-ethyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-2-(5-fluoropyrimidin-2-yl)ethanesulfonamide
CID 134541919
N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
CID 122702242
(2R)-2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543912
2-(5-bromopyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-fluoropropane-1-sulfonamide
CID 134543913
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]thiohydroxylamine
CID 142359054

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide (CID 134543802) is 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide is COCc1ccc(-c2nnc(NS(=O)(=O)CCc3ccc(Cl)cc3)n2-c2c(OC)cccc2OC)o1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?
The InChIKey is RXSLYYRXVNGHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O6S/c1-32-15-18-11-12-21(35-18)23-26-27-24(29(23)22-19(33-2)5-4-6-20(22)34-3)28-36(30,31)14-13-16-7-9-17(25)10-8-16/h4-12H,13-15H2,1-3H3,(H,27,28).
What are the key properties of 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide?
2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide has a molecular weight of 533.01 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-[5-(methoxymethyl)furan-2-yl]-1,2,4-triazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 134543802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).