2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C32H31N3O7S — CID 20602060

About 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602060) has the molecular formula C32H31N3O7S and a molecular weight of 601.68 g/mol. Its IUPAC name is 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602060
• Molecular Formula: C32H31N3O7S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OCC3(NS(=O)(=O)c4ccccc4)CCCC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C32H31N3O7S/c36-29(34-28-11-5-4-10-27(28)31(37)38)20-23-12-17-30(33-21-23)42-25-15-13-24(14-16-25)41-22-32(18-6-7-19-32)35-43(39,40)26-8-2-1-3-9-26/h1-5,8-17,21,35H,6-7,18-20,22H2,(H,34,36)(H,37,38)
• InChIKey: BWQXDJRADSJGLI-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 143.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602060) is 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OCC3(NS(=O)(=O)c4ccccc4)CCCC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is BWQXDJRADSJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7S/c36-29(34-28-11-5-4-10-27(28)31(37)38)20-23-12-17-30(33-21-23)42-25-15-13-24(14-16-25)41-22-32(18-6-7-19-32)35-43(39,40)26-8-2-1-3-9-26/h1-5,8-17,21,35H,6-7,18-20,22H2,(H,34,36)(H,37,38).

What are the key properties of 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 601.68 g/mol, XLogP of 5.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[[1-(benzenesulfonamido)cyclopentyl]methoxy]phenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).