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

C30H28Cl2N2O4S2 — CID 11614216

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

methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate (PubChem CID 11614216) has the molecular formula C30H28Cl2N2O4S2 and a molecular weight of 615.60 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate
• PubChem CID: 11614216
• Molecular Formula: C30H28Cl2N2O4S2
• Molecular Weight: 615.60 g/mol
• Exact Mass: 614.09
• IUPAC Name: methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate
• SMILES: COC(=O)CCSC(CCNS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C30H28Cl2N2O4S2/c1-38-30(35)16-18-39-29(15-17-33-40(36,37)27-13-9-24(31)10-14-27)23-4-2-3-21(19-23)5-11-26-12-7-22-6-8-25(32)20-28(22)34-26/h2-14,19-20,29,33H,15-18H2,1H3/b11-5+
• InChIKey: CCZVBJWYIRPGDZ-VZUCSPMQSA-N
• XLogP: 7.42
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.60
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate (CID 11614216) is methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate.

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

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

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

The InChIKey is CCZVBJWYIRPGDZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C30H28Cl2N2O4S2/c1-38-30(35)16-18-39-29(15-17-33-40(36,37)27-13-9-24(31)10-14-27)23-4-2-3-21(19-23)5-11-26-12-7-22-6-8-25(32)20-28(22)34-26/h2-14,19-20,29,33H,15-18H2,1H3/b11-5+.

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

methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate has a molecular weight of 615.60 g/mol, XLogP of 7.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate is sourced from PubChem (CID 11614216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).