6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one

C23H18ClNO3S — CID 118677166

IUPAC6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccc(S(=O)(=O)Cc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C23H18ClNO3S/c1-15-7-10-18(11-8-15)29(27,28)14-20-22(16-5-3-2-4-6-16)19-13-17(24)9-12-21(19)25-23(20)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyLQQYMBWMLSPXQR-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.13
Rot. Bonds4

About 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 118677166) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one
PubChem CID118677166
Molecular FormulaC23H18ClNO3S
Molecular Weight423.92 g/mol
Exact Mass423.07
IUPAC Name6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccc(S(=O)(=O)Cc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1
InChIInChI=1S/C23H18ClNO3S/c1-15-7-10-18(11-8-15)29(27,28)14-20-22(16-5-3-2-4-6-16)19-13-17(24)9-12-21(19)25-23(20)26/h2-13H,14H2,1H3,(H,25,26)
InChIKeyLQQYMBWMLSPXQR-UHFFFAOYSA-N
XLogP5.13
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.13
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)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one (CID 118677166) is 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one is Cc1ccc(S(=O)(=O)Cc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1.
What is the InChIKey of 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is LQQYMBWMLSPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S/c1-15-7-10-18(11-8-15)29(27,28)14-20-22(16-5-3-2-4-6-16)19-13-17(24)9-12-21(19)25-23(20)26/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of 6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 423.92 g/mol, XLogP of 5.13, 4 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)sulfonylmethyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 118677166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).