5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

C29H26N2O6S — CID 129027766

About 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027766) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
• PubChem CID: 129027766
• Molecular Formula: C29H26N2O6S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.15
• IUPAC Name: 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
• SMILES: Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccc(NS(C)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12
• InChI: InChI=1S/C29H26N2O6S/c1-16-9-14-25(36-18(3)19-10-12-20(13-11-19)31-38(4,34)35)26-22(29(32)33)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)37-28/h5-15,18,31H,1-4H3,(H,32,33)/t18-/m1/s1
• InChIKey: XTKNYLXPXJGBGY-GOSISDBHSA-N
• XLogP: 6.47
• TPSA: 118.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The IUPAC name of 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid (CID 129027766) is 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid.

What is the SMILES notation for 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The canonical SMILES for 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@H](C)c4ccc(NS(C)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.

What is the InChIKey of 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

The InChIKey is XTKNYLXPXJGBGY-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-16-9-14-25(36-18(3)19-10-12-20(13-11-19)31-38(4,34)35)26-22(29(32)33)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)37-28/h5-15,18,31H,1-4H3,(H,32,33)/t18-/m1/s1.

What are the key properties of 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid?

5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).