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

C32H32Cl2N2O4S2 — CID 11621576

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

4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid (PubChem CID 11621576) has the molecular formula C32H32Cl2N2O4S2 and a molecular weight of 643.66 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
• PubChem CID: 11621576
• Molecular Formula: C32H32Cl2N2O4S2
• Molecular Weight: 643.66 g/mol
• Exact Mass: 642.12
• IUPAC Name: 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
• SMILES: CC(C)(CSC(CCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)CC(=O)O
• InChI: InChI=1S/C32H32Cl2N2O4S2/c1-32(2,20-31(37)38)21-41-30(16-17-35-42(39,40)28-14-10-25(33)11-15-28)24-5-3-4-22(18-24)6-12-27-13-8-23-7-9-26(34)19-29(23)36-27/h3-15,18-19,30,35H,16-17,20-21H2,1-2H3,(H,37,38)/b12-6+
• InChIKey: LBTGHWNNMYPPKQ-WUXMJOGZSA-N
• XLogP: 8.36
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]sulfanyl-3,3-dimethylbutanoic acid?

The IUPAC name of 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid (CID 11621576) is 4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid.

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

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

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

The InChIKey is LBTGHWNNMYPPKQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C32H32Cl2N2O4S2/c1-32(2,20-31(37)38)21-41-30(16-17-35-42(39,40)28-14-10-25(33)11-15-28)24-5-3-4-22(18-24)6-12-27-13-8-23-7-9-26(34)19-29(23)36-27/h3-15,18-19,30,35H,16-17,20-21H2,1-2H3,(H,37,38)/b12-6+.

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

4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid has a molecular weight of 643.66 g/mol, XLogP of 8.36, 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]sulfanyl-3,3-dimethylbutanoic acid is sourced from PubChem (CID 11621576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).