1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone

C16H16ClNO4S — CID 159410962

IUPAC1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone
SMILESCc1cc(C(=O)CS(C)(=O)=O)ccc1-c1cnc(CO)c(Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-5-11(16(20)9-23(2,21)22)3-4-13(10)12-6-14(17)15(8-19)18-7-12/h3-7,19H,8-9H2,1-2H3
InChIKeySYOQZIKLUVKLET-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.43
Rot. Bonds5

About 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone

1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone (PubChem CID 159410962) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone
PubChem CID159410962
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone
SMILESCc1cc(C(=O)CS(C)(=O)=O)ccc1-c1cnc(CO)c(Cl)c1
InChIInChI=1S/C16H16ClNO4S/c1-10-5-11(16(20)9-23(2,21)22)3-4-13(10)12-6-14(17)15(8-19)18-7-12/h3-7,19H,8-9H2,1-2H3
InChIKeySYOQZIKLUVKLET-UHFFFAOYSA-N
XLogP2.43
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone (CID 159410962) is 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone is Cc1cc(C(=O)CS(C)(=O)=O)ccc1-c1cnc(CO)c(Cl)c1.
What is the InChIKey of 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone?
The InChIKey is SYOQZIKLUVKLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-10-5-11(16(20)9-23(2,21)22)3-4-13(10)12-6-14(17)15(8-19)18-7-12/h3-7,19H,8-9H2,1-2H3.
What are the key properties of 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone?
1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone has a molecular weight of 353.83 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-(hydroxymethyl)-3-pyridinyl]-3-methylphenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 159410962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).