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

C34H29ClN2O4S2 — CID 139809555

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

4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid (PubChem CID 139809555) has the molecular formula C34H29ClN2O4S2 and a molecular weight of 629.20 g/mol. Its IUPAC name is 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid
• PubChem CID: 139809555
• Molecular Formula: C34H29ClN2O4S2
• Molecular Weight: 629.20 g/mol
• Exact Mass: 628.13
• IUPAC Name: 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid
• SMILES: Cc1ccc(S(=O)(=O)NCC(SCc2ccc(C(=O)O)cc2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)cc1
• InChI: InChI=1S/C34H29ClN2O4S2/c1-23-5-17-31(18-6-23)43(40,41)36-21-33(42-22-25-7-10-27(11-8-25)34(38)39)28-4-2-3-24(19-28)9-15-30-16-13-26-12-14-29(35)20-32(26)37-30/h2-20,33,36H,21-22H2,1H3,(H,38,39)
• InChIKey: IRSOUZLMVPKPJH-UHFFFAOYSA-N
• XLogP: 8.02
• 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	629.20
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid (CID 139809555) is 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid.

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

The canonical SMILES for 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid is Cc1ccc(S(=O)(=O)NCC(SCc2ccc(C(=O)O)cc2)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)cc1.

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

The InChIKey is IRSOUZLMVPKPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O4S2/c1-23-5-17-31(18-6-23)43(40,41)36-21-33(42-22-25-7-10-27(11-8-25)34(38)39)28-4-2-3-24(19-28)9-15-30-16-13-26-12-14-29(35)20-32(26)37-30/h2-20,33,36H,21-22H2,1H3,(H,38,39).

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

4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 629.20 g/mol, XLogP of 8.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 139809555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).