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

C29H25Cl2NO4S2 — CID 139809557

IUPAC3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H25Cl2NO4S2/c30-23-8-12-26(13-9-23)38(35,36)17-15-28(37-16-14-29(33)34)22-3-1-2-20(18-22)4-10-25-11-6-21-5-7-24(31)19-27(21)32-25/h1-13,18-19,28H,14-17H2,(H,33,34)/b10-4+
InChIKeyUSHXOXBZBIAFLN-ONNFQVAWSA-N
MW586.56 g/mol
LogP7.82
Rot. Bonds11

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

3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid (PubChem CID 139809557) has the molecular formula C29H25Cl2NO4S2 and a molecular weight of 586.56 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
PubChem CID139809557
Molecular FormulaC29H25Cl2NO4S2
Molecular Weight586.56 g/mol
Exact Mass585.06
IUPAC Name3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H25Cl2NO4S2/c30-23-8-12-26(13-9-23)38(35,36)17-15-28(37-16-14-29(33)34)22-3-1-2-20(18-22)4-10-25-11-6-21-5-7-24(31)19-27(21)32-25/h1-13,18-19,28H,14-17H2,(H,33,34)/b10-4+
InChIKeyUSHXOXBZBIAFLN-ONNFQVAWSA-N
XLogP7.82
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid with MolForge

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Related Compounds

4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylbutanoic acid
CID 11685901
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoate
CID 11614216
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
4-[3-[(4-chlorophenyl)sulfonylamino]-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanyl-3,3-dimethylbutanoic acid
CID 11621576
3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 46782387
3-[[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-[1-(dimethylamino)-3-oxopropyl]sulfanylmethyl]sulfanylpropanoic acid
CID 174808128
4-[[2-[(4-chlorophenyl)sulfonylamino]-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethyl]sulfanylmethyl]benzoic acid
CID 73032399
5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
CID 57079096
(2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid
CID 173322629
disodium;3-[[3-[(E)-2-(7-bromoquinolin-2-yl)ethenyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid;hydride
CID 173348331
4-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]ethyl]sulfanylmethyl]benzoic acid
CID 139809555
bis(2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid);ethane-1,2-disulfonic acid
CID 25256723

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid (CID 139809557) is 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid is O=C(O)CCSC(CCS(=O)(=O)c1ccc(Cl)cc1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid?
The InChIKey is USHXOXBZBIAFLN-ONNFQVAWSA-N. The full InChI is InChI=1S/C29H25Cl2NO4S2/c30-23-8-12-26(13-9-23)38(35,36)17-15-28(37-16-14-29(33)34)22-3-1-2-20(18-22)4-10-25-11-6-21-5-7-24(31)19-27(21)32-25/h1-13,18-19,28H,14-17H2,(H,33,34)/b10-4+.
What are the key properties of 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid?
3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid has a molecular weight of 586.56 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)sulfonyl-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylpropanoic acid is sourced from PubChem (CID 139809557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).