5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

C25H22N2O6S — CID 21310983

IUPAC5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-13-19(23-6-4-12-33-23)14-22(25(28)29)24(17)27(16-18-5-3-11-26-15-18)34(30,31)21-9-7-20(32-2)8-10-21/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyXKKKLYJQUKGCFM-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.75
Rot. Bonds8

About 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 21310983) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID21310983
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-13-19(23-6-4-12-33-23)14-22(25(28)29)24(17)27(16-18-5-3-11-26-15-18)34(30,31)21-9-7-20(32-2)8-10-21/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyXKKKLYJQUKGCFM-UHFFFAOYSA-N
XLogP4.75
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 21310983) is 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccco3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is XKKKLYJQUKGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-17-13-19(23-6-4-12-33-23)14-22(25(28)29)24(17)27(16-18-5-3-11-26-15-18)34(30,31)21-9-7-20(32-2)8-10-21/h3-15H,16H2,1-2H3,(H,28,29).
What are the key properties of 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 478.53 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).