2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

C33H27ClN2O4S — CID 146452492

About 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid

2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (PubChem CID 146452492) has the molecular formula C33H27ClN2O4S and a molecular weight of 583.11 g/mol. Its IUPAC name is 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• PubChem CID: 146452492
• Molecular Formula: C33H27ClN2O4S
• Molecular Weight: 583.11 g/mol
• Exact Mass: 582.14
• IUPAC Name: 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(CCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H27ClN2O4S/c34-26-17-15-25-16-19-27(35-32(25)22-26)18-13-23-7-6-8-24(21-23)14-20-31(29-11-4-5-12-30(29)33(37)38)36-41(39,40)28-9-2-1-3-10-28/h1-13,15-19,21-22,31,36H,14,20H2,(H,37,38)/b18-13+
• InChIKey: XRFYRSPUUFDAHD-QGOAFFKASA-N
• XLogP: 7.41
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.11
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The IUPAC name of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid (CID 146452492) is 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid.

What is the SMILES notation for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The canonical SMILES for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is O=C(O)c1ccccc1C(CCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

The InChIKey is XRFYRSPUUFDAHD-QGOAFFKASA-N. The full InChI is InChI=1S/C33H27ClN2O4S/c34-26-17-15-25-16-19-27(35-32(25)22-26)18-13-23-7-6-8-24(21-23)14-20-31(29-11-4-5-12-30(29)33(37)38)36-41(39,40)28-9-2-1-3-10-28/h1-13,15-19,21-22,31,36H,14,20H2,(H,37,38)/b18-13+.

What are the key properties of 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid?

2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid has a molecular weight of 583.11 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonamido)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid is sourced from PubChem (CID 146452492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).