1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone

C14H13NO3S — CID 114981634

IUPAC1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(C(=O)Cc2ccncc2)c1
InChIInChI=1S/C14H13NO3S/c1-19(17,18)13-4-2-3-12(10-13)14(16)9-11-5-7-15-8-6-11/h2-8,10H,9H2,1H3
InChIKeyIMJMLGRFUXRXMQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.91
Rot. Bonds4

About 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone

1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone (PubChem CID 114981634) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
PubChem CID114981634
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone
SMILESCS(=O)(=O)c1cccc(C(=O)Cc2ccncc2)c1
InChIInChI=1S/C14H13NO3S/c1-19(17,18)13-4-2-3-12(10-13)14(16)9-11-5-7-15-8-6-11/h2-8,10H,9H2,1H3
InChIKeyIMJMLGRFUXRXMQ-UHFFFAOYSA-N
XLogP1.91
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962432
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282363
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228
2-(2-chlorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114962970
2-(2,5-difluorophenyl)-1-(3-methylsulfonylphenyl)ethanone
CID 114964032
1-(3-methylsulfonylphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979939
(3-methylsulfonylbenzoyl)azanium
CID 163693398
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 115779650
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(3-methylsulfonylphenyl)ethanone
CID 114979194
3-methylsulfonyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134708693
N-bromo-3-methylsulfonylbenzamide
CID 174925666

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone (CID 114981634) is 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone is CS(=O)(=O)c1cccc(C(=O)Cc2ccncc2)c1.
What is the InChIKey of 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone?
The InChIKey is IMJMLGRFUXRXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-19(17,18)13-4-2-3-12(10-13)14(16)9-11-5-7-15-8-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone?
1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone has a molecular weight of 275.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 114981634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).