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

C23H23NO3S — CID 66666321

IUPAC3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccccc2C)ccn1
InChIInChI=1S/C23H23NO3S/c1-16-7-4-5-10-21(16)22(15-23(25)19-11-12-24-17(2)13-19)18-8-6-9-20(14-18)28(3,26)27/h4-14,22H,15H2,1-3H3
InChIKeyDQSBNWODVMVVIT-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.51
Rot. Bonds6

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

3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one (PubChem CID 66666321) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
PubChem CID66666321
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccccc2C)ccn1
InChIInChI=1S/C23H23NO3S/c1-16-7-4-5-10-21(16)22(15-23(25)19-11-12-24-17(2)13-19)18-8-6-9-20(14-18)28(3,26)27/h4-14,22H,15H2,1-3H3
InChIKeyDQSBNWODVMVVIT-UHFFFAOYSA-N
XLogP4.51
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one (CID 66666321) is 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one is Cc1cc(C(=O)CC(c2cccc(S(C)(=O)=O)c2)c2ccccc2C)ccn1.
What is the InChIKey of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one?
The InChIKey is DQSBNWODVMVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-16-7-4-5-10-21(16)22(15-23(25)19-11-12-24-17(2)13-19)18-8-6-9-20(14-18)28(3,26)27/h4-14,22H,15H2,1-3H3.
What are the key properties of 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one?
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one has a molecular weight of 393.51 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 66666321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).