3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C16H21NO2S — CID 101172518

IUPAC3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCC(C)=C(C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO2S/c1-12(2)14(4)15-9-10-17(11-15)20(18,19)16-7-5-13(3)6-8-16/h5-9H,10-11H2,1-4H3
InChIKeyOCLHZVDMEDBMOK-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.28
Rot. Bonds3

About 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 101172518) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID101172518
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCC(C)=C(C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C16H21NO2S/c1-12(2)14(4)15-9-10-17(11-15)20(18,19)16-7-5-13(3)6-8-16/h5-9H,10-11H2,1-4H3
InChIKeyOCLHZVDMEDBMOK-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
5-methyl-1-(4-methylphenyl)sulfonyl-2,7-dihydroazepin-4-ol
CID 177402048
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 86224949
triethyl-[5-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]hex-5-en-1,3-diynyl]silane
CID 135069932
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
CID 101406646
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 101172518) is 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is CC(C)=C(C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is OCLHZVDMEDBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12(2)14(4)15-9-10-17(11-15)20(18,19)16-7-5-13(3)6-8-16/h5-9H,10-11H2,1-4H3.
What are the key properties of 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 291.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-en-2-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 101172518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).