4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid

C33H26Cl2N2O4S2 — CID 73032399

About 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid

4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid (PubChem CID 73032399) has the molecular formula C33H26Cl2N2O4S2 and a molecular weight of 649.62 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid
• PubChem CID: 73032399
• Molecular Formula: C33H26Cl2N2O4S2
• Molecular Weight: 649.62 g/mol
• Exact Mass: 648.07
• IUPAC Name: 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CSC(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)cc1
• InChI: InChI=1S/C33H26Cl2N2O4S2/c34-27-12-16-30(17-13-27)43(40,41)36-20-32(42-21-23-4-7-25(8-5-23)33(38)39)26-3-1-2-22(18-26)6-14-29-15-10-24-9-11-28(35)19-31(24)37-29/h1-19,32,36H,20-21H2,(H,38,39)
• InChIKey: PIGYIYGTCMTHGF-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid (CID 73032399) is 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid.

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

The canonical SMILES for 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSC(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)cc1.

What is the InChIKey of 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid?

The InChIKey is PIGYIYGTCMTHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2N2O4S2/c34-27-12-16-30(17-13-27)43(40,41)36-20-32(42-21-23-4-7-25(8-5-23)33(38)39)26-3-1-2-22(18-26)6-14-29-15-10-24-9-11-28(35)19-31(24)37-29/h1-19,32,36H,20-21H2,(H,38,39).

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

4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 649.62 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 73032399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).