4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid

C30H28Cl2N2O4S2 — CID 11685901

About 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid

4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid (PubChem CID 11685901) has the molecular formula C30H28Cl2N2O4S2 and a molecular weight of 615.60 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid
• PubChem CID: 11685901
• Molecular Formula: C30H28Cl2N2O4S2
• Molecular Weight: 615.60 g/mol
• Exact Mass: 614.09
• IUPAC Name: 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid
• SMILES: O=C(O)CCCSC(CCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H28Cl2N2O4S2/c31-24-10-14-27(15-11-24)40(37,38)33-17-16-29(39-18-2-5-30(35)36)23-4-1-3-21(19-23)6-12-26-13-8-22-7-9-25(32)20-28(22)34-26/h1,3-4,6-15,19-20,29,33H,2,5,16-18H2,(H,35,36)/b12-6+
• InChIKey: DFKZLYFGBLTIKR-WUXMJOGZSA-N
• XLogP: 7.72
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid?

The IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid (CID 11685901) is 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid.

What is the SMILES notation for 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid?

The canonical SMILES for 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid is O=C(O)CCCSC(CCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid?

The InChIKey is DFKZLYFGBLTIKR-WUXMJOGZSA-N. The full InChI is InChI=1S/C30H28Cl2N2O4S2/c31-24-10-14-27(15-11-24)40(37,38)33-17-16-29(39-18-2-5-30(35)36)23-4-1-3-21(19-23)6-12-26-13-8-22-7-9-25(32)20-28(22)34-26/h1,3-4,6-15,19-20,29,33H,2,5,16-18H2,(H,35,36)/b12-6+.

What are the key properties of 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid?

4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid has a molecular weight of 615.60 g/mol, XLogP of 7.72, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid is sourced from PubChem (CID 11685901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).