5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid

C25H22N2O6S — CID 70063315

IUPAC5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O6S/c1-16-13-18(22-6-4-12-33-22)14-21(25(28)29)23(16)27-15-17-5-3-11-26-24(17)34(30,31)20-9-7-19(32-2)8-10-20/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeySQWNAJQTMQHFEG-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.80
Rot. Bonds8

About 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid

5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid (PubChem CID 70063315) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
PubChem CID70063315
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccco3)cc2C(=O)O)cc1
InChIInChI=1S/C25H22N2O6S/c1-16-13-18(22-6-4-12-33-22)14-21(25(28)29)23(16)27-15-17-5-3-11-26-24(17)34(30,31)20-9-7-19(32-2)8-10-20/h3-14,27H,15H2,1-2H3,(H,28,29)
InChIKeySQWNAJQTMQHFEG-UHFFFAOYSA-N
XLogP4.80
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
The IUPAC name of 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid (CID 70063315) is 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
The canonical SMILES for 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)c2ncccc2CNc2c(C)cc(-c3ccco3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
The InChIKey is SQWNAJQTMQHFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-16-13-18(22-6-4-12-33-22)14-21(25(28)29)23(16)27-15-17-5-3-11-26-24(17)34(30,31)20-9-7-19(32-2)8-10-20/h3-14,27H,15H2,1-2H3,(H,28,29).
What are the key properties of 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid?
5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid has a molecular weight of 478.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-2-[[2-(4-methoxyphenyl)sulfonyl-3-pyridinyl]methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 70063315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).