1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone

C13H13NO3S — CID 2737787

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
InChIKeyNDOSNRLQNYYVKV-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.24
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone

1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone (PubChem CID 2737787) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone
PubChem CID2737787
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
InChIKeyNDOSNRLQNYYVKV-UHFFFAOYSA-N
XLogP2.24
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone (CID 2737787) is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone is CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone?
The InChIKey is NDOSNRLQNYYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone?
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone has a molecular weight of 263.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2737787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).