6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one

C16H12ClNO3S — CID 20868646

IUPAC6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H12ClNO3S/c1-10-2-5-12(6-3-10)22(20,21)15-9-18-14-7-4-11(17)8-13(14)16(15)19/h2-9H,1H3,(H,18,19)
InChIKeyGZLKISCNETTXSU-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.32
Rot. Bonds2

About 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one

6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one (PubChem CID 20868646) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
PubChem CID20868646
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C16H12ClNO3S/c1-10-2-5-12(6-3-10)22(20,21)15-9-18-14-7-4-11(17)8-13(14)16(15)19/h2-9H,1H3,(H,18,19)
InChIKeyGZLKISCNETTXSU-UHFFFAOYSA-N
XLogP3.32
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one (CID 20868646) is 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one is Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The InChIKey is GZLKISCNETTXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c1-10-2-5-12(6-3-10)22(20,21)15-9-18-14-7-4-11(17)8-13(14)16(15)19/h2-9H,1H3,(H,18,19).
What are the key properties of 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one has a molecular weight of 333.80 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one is sourced from PubChem (CID 20868646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).