3-methyl-1-(4-methylphenyl)sulfonylpyrrole

C12H13NO2S — CID 14962127

IUPAC3-methyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2ccc(C)c2)cc1
InChIInChI=1S/C12H13NO2S/c1-10-3-5-12(6-4-10)16(14,15)13-8-7-11(2)9-13/h3-9H,1-2H3
InChIKeyWTOBWCHRSUWNPK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.34
Rot. Bonds2

About 3-methyl-1-(4-methylphenyl)sulfonylpyrrole

3-methyl-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 14962127) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID14962127
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2ccc(C)c2)cc1
InChIInChI=1S/C12H13NO2S/c1-10-3-5-12(6-4-10)16(14,15)13-8-7-11(2)9-13/h3-9H,1-2H3
InChIKeyWTOBWCHRSUWNPK-UHFFFAOYSA-N
XLogP2.34
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
CID 466102
1-Tosylpyrrole
CID 640087
4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
4-Methyl-N-pyridin-3-YL-benzenesulfonamide
CID 757406
Pyridine, 4-[2-[(4-methylphenyl)sulfonyl]ethyl]-
CID 571666
2-Fluoro-1-methylpyridinium p-toluenesulfonate
CID 171631
Hjc 0350
CID 22200891
4-Pyridin-3-ylbenzenesulfonamide
CID 110453853
2-(4-(Methylsulfonyl)phenyl)pyridine
CID 46937403
2,4,6-trimethyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 676052
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonylpyrrole (CID 14962127) is 3-methyl-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(S(=O)(=O)n2ccc(C)c2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is WTOBWCHRSUWNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-10-3-5-12(6-4-10)16(14,15)13-8-7-11(2)9-13/h3-9H,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonylpyrrole?
3-methyl-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 235.31 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 14962127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).