1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one

C23H22ClNO3S — CID 77160266

IUPAC1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCc1cc(CC(=O)C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccn1
InChIInChI=1S/C23H22ClNO3S/c1-15-12-19(24)6-9-21(15)23(18-4-7-20(8-5-18)29(3,27)28)22(26)14-17-10-11-25-16(2)13-17/h4-13,23H,14H2,1-3H3
InChIKeyOKQPRNQHUMVLTM-UHFFFAOYSA-N
MW427.95 g/mol
LogP4.70
Rot. Bonds6

About 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one

1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one (PubChem CID 77160266) has the molecular formula C23H22ClNO3S and a molecular weight of 427.95 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one
PubChem CID77160266
Molecular FormulaC23H22ClNO3S
Molecular Weight427.95 g/mol
Exact Mass427.10
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one
SMILESCc1cc(CC(=O)C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccn1
InChIInChI=1S/C23H22ClNO3S/c1-15-12-19(24)6-9-21(15)23(18-4-7-20(8-5-18)29(3,27)28)22(26)14-17-10-11-25-16(2)13-17/h4-13,23H,14H2,1-3H3
InChIKeyOKQPRNQHUMVLTM-UHFFFAOYSA-N
XLogP4.70
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one (CID 77160266) is 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one is Cc1cc(CC(=O)C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)cc2C)ccn1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one?
The InChIKey is OKQPRNQHUMVLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO3S/c1-15-12-19(24)6-9-21(15)23(18-4-7-20(8-5-18)29(3,27)28)22(26)14-17-10-11-25-16(2)13-17/h4-13,23H,14H2,1-3H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one?
1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one has a molecular weight of 427.95 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(2-methyl-4-pyridinyl)-1-(4-methylsulfonylphenyl)propan-2-one is sourced from PubChem (CID 77160266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).