1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone

C13H13NO3S — CID 175600207

IUPAC1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-5-12(6-4-9)18(16,17)13-7-11(8-14-13)10(2)15/h3-8,14H,1-2H3
InChIKeyVLEVUMFWZYWHKQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.36
Rot. Bonds3

About 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone

1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone (PubChem CID 175600207) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone
PubChem CID175600207
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-9-3-5-12(6-4-9)18(16,17)13-7-11(8-14-13)10(2)15/h3-8,14H,1-2H3
InChIKeyVLEVUMFWZYWHKQ-UHFFFAOYSA-N
XLogP2.36
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
2-acetyl-5-methylbenzenesulfonate;bis(1-(4-methylphenyl)ethanone)
CID 159627486
4-acetyl-N'-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9084845
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
6-(4-methylphenyl)sulfonylnaphthalene-2-carboxylic acid
CID 101126034
4-[3-acetyl-5-(4-chlorosulfonylphenyl)phenyl]benzenesulfonyl chloride
CID 10672012

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone (CID 175600207) is 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is VLEVUMFWZYWHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-3-5-12(6-4-9)18(16,17)13-7-11(8-14-13)10(2)15/h3-8,14H,1-2H3.
What are the key properties of 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone?
1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 263.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 175600207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).