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

C17H15NO3S — CID 20868631

IUPAC6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C17H15NO3S/c1-11-3-6-13(7-4-11)22(20,21)16-10-18-15-8-5-12(2)9-14(15)17(16)19/h3-10H,1-2H3,(H,18,19)
InChIKeyBRTBPFJYIUXRKQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.98
Rot. Bonds2

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

6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one (PubChem CID 20868631) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
PubChem CID20868631
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1
InChIInChI=1S/C17H15NO3S/c1-11-3-6-13(7-4-11)22(20,21)16-10-18-15-8-5-12(2)9-14(15)17(16)19/h3-10H,1-2H3,(H,18,19)
InChIKeyBRTBPFJYIUXRKQ-UHFFFAOYSA-N
XLogP2.98
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The IUPAC name of 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one (CID 20868631) is 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one.
What is the SMILES notation for 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The canonical SMILES for 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one is Cc1ccc(S(=O)(=O)c2c[nH]c3ccc(C)cc3c2=O)cc1.
What is the InChIKey of 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
The InChIKey is BRTBPFJYIUXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-3-6-13(7-4-11)22(20,21)16-10-18-15-8-5-12(2)9-14(15)17(16)19/h3-10H,1-2H3,(H,18,19).
What are the key properties of 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one?
6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one has a molecular weight of 313.38 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(4-methylphenyl)sulfonyl-1H-quinolin-4-one is sourced from PubChem (CID 20868631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).