5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

C29H24N2O6S — CID 23506746

IUPAC5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cc4ccccc4o3)cc2C(=O)O)cc1
InChIInChI=1S/C29H24N2O6S/c1-19-14-22(27-16-21-7-3-4-8-26(21)37-27)15-25(29(32)33)28(19)31(18-20-6-5-13-30-17-20)38(34,35)24-11-9-23(36-2)10-12-24/h3-17H,18H2,1-2H3,(H,32,33)
InChIKeyPJAODUFKOKEDRI-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.91
Rot. Bonds8

About 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid

5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 23506746) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID23506746
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Name5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cc4ccccc4o3)cc2C(=O)O)cc1
InChIInChI=1S/C29H24N2O6S/c1-19-14-22(27-16-21-7-3-4-8-26(21)37-27)15-25(29(32)33)28(19)31(18-20-6-5-13-30-17-20)38(34,35)24-11-9-23(36-2)10-12-24/h3-17H,18H2,1-2H3,(H,32,33)
InChIKeyPJAODUFKOKEDRI-UHFFFAOYSA-N
XLogP5.91
TPSA109.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid (CID 23506746) is 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cc4ccccc4o3)cc2C(=O)O)cc1.
What is the InChIKey of 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is PJAODUFKOKEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-19-14-22(27-16-21-7-3-4-8-26(21)37-27)15-25(29(32)33)28(19)31(18-20-6-5-13-30-17-20)38(34,35)24-11-9-23(36-2)10-12-24/h3-17H,18H2,1-2H3,(H,32,33).
What are the key properties of 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid?
5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 528.59 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 23506746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).