2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile

C14H14N2O2S — CID 71659525

IUPAC2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C)cc2CC#N)cc1
InChIInChI=1S/C14H14N2O2S/c1-11-3-5-14(6-4-11)19(17,18)16-10-12(2)9-13(16)7-8-15/h3-6,9-10H,7H2,1-2H3
InChIKeyUCGQAMPKPRPWKY-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.41
Rot. Bonds3

About 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile

2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile (PubChem CID 71659525) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
PubChem CID71659525
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C)cc2CC#N)cc1
InChIInChI=1S/C14H14N2O2S/c1-11-3-5-14(6-4-11)19(17,18)16-10-12(2)9-13(16)7-8-15/h3-6,9-10H,7H2,1-2H3
InChIKeyUCGQAMPKPRPWKY-UHFFFAOYSA-N
XLogP2.41
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)sulfonylimidazol-4-yl]acetonitrile
CID 70038414
2-[7-methoxy-1-(4-methylphenyl)sulfonylindol-4-yl]acetonitrile
CID 13088187
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
4-(methoxymethyl)-1-(4-methylphenyl)sulfonyl-2-phenylpyrrole
CID 70688086
1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
CID 22200862
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 87839884
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile?
The IUPAC name of 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile (CID 71659525) is 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile is Cc1ccc(S(=O)(=O)n2cc(C)cc2CC#N)cc1.
What is the InChIKey of 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile?
The InChIKey is UCGQAMPKPRPWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-11-3-5-14(6-4-11)19(17,18)16-10-12(2)9-13(16)7-8-15/h3-6,9-10H,7H2,1-2H3.
What are the key properties of 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile?
2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetonitrile is sourced from PubChem (CID 71659525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).