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

C25H22N2O6S — CID 21310951

IUPAC3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cc(C)cc2-c2ccco2)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-13-21(23-6-4-12-33-23)24(22(14-17)25(28)29)27(16-18-5-3-11-26-15-18)34(30,31)20-9-7-19(32-2)8-10-20/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyXZAZSBNXIAPZHJ-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.75
Rot. Bonds8

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

3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid (PubChem CID 21310951) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid
PubChem CID21310951
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cc(C)cc2-c2ccco2)cc1
InChIInChI=1S/C25H22N2O6S/c1-17-13-21(23-6-4-12-33-23)24(22(14-17)25(28)29)27(16-18-5-3-11-26-15-18)34(30,31)20-9-7-19(32-2)8-10-20/h3-15H,16H2,1-2H3,(H,28,29)
InChIKeyXZAZSBNXIAPZHJ-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 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid?
The IUPAC name of 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid (CID 21310951) is 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)O)cc(C)cc2-c2ccco2)cc1.
What is the InChIKey of 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid?
The InChIKey is XZAZSBNXIAPZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-17-13-21(23-6-4-12-33-23)24(22(14-17)25(28)29)27(16-18-5-3-11-26-15-18)34(30,31)20-9-7-19(32-2)8-10-20/h3-15H,16H2,1-2H3,(H,28,29).
What are the key properties of 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid?
3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-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 3-(furan-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 21310951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).