7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline

C30H17Cl5N2O5S2 — CID 159233601

IUPAC7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cnc2cc(Cl)ccc2c1Cl.O=c1c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C15H8Cl3NO2S.C15H9Cl2NO3S/c16-9-1-4-11(5-2-9)22(20,21)14-8-19-13-7-10(17)3-6-12(13)15(14)18;16-9-1-4-11(5-2-9)22(20,21)14-8-18-13-7-10(17)3-6-12(13)15(14)19/h1-8H;1-8H,(H,18,19)
InChIKeyKTEWLGSBBCXHHM-UHFFFAOYSA-N
MW726.87 g/mol
LogP8.70
Rot. Bonds4

About 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline

7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline (PubChem CID 159233601) has the molecular formula C30H17Cl5N2O5S2 and a molecular weight of 726.87 g/mol. Its IUPAC name is 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline.

Molecular Properties

Compound Name7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline
PubChem CID159233601
Molecular FormulaC30H17Cl5N2O5S2
Molecular Weight726.87 g/mol
Exact Mass723.90
IUPAC Name7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline
SMILESO=S(=O)(c1ccc(Cl)cc1)c1cnc2cc(Cl)ccc2c1Cl.O=c1c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C15H8Cl3NO2S.C15H9Cl2NO3S/c16-9-1-4-11(5-2-9)22(20,21)14-8-19-13-7-10(17)3-6-12(13)15(14)18;16-9-1-4-11(5-2-9)22(20,21)14-8-18-13-7-10(17)3-6-12(13)15(14)19/h1-8H;1-8H,(H,18,19)
InChIKeyKTEWLGSBBCXHHM-UHFFFAOYSA-N
XLogP8.70
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline?
The IUPAC name of 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline (CID 159233601) is 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline.
What is the SMILES notation for 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline?
The canonical SMILES for 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline is O=S(=O)(c1ccc(Cl)cc1)c1cnc2cc(Cl)ccc2c1Cl.O=c1c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline?
The InChIKey is KTEWLGSBBCXHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3NO2S.C15H9Cl2NO3S/c16-9-1-4-11(5-2-9)22(20,21)14-8-19-13-7-10(17)3-6-12(13)15(14)18;16-9-1-4-11(5-2-9)22(20,21)14-8-18-13-7-10(17)3-6-12(13)15(14)19/h1-8H;1-8H,(H,18,19).
What are the key properties of 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline?
7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline has a molecular weight of 726.87 g/mol, XLogP of 8.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-chlorophenyl)sulfonyl-1H-quinolin-4-one;4,7-dichloro-3-(4-chlorophenyl)sulfonylquinoline is sourced from PubChem (CID 159233601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).