3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

C16H23NO2S — CID 102597123

IUPAC3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CN(C)C1
InChIInChI=1S/C16H23NO2S/c1-4-5-6-14-11-17(3)12-16(14)20(18,19)15-9-7-13(2)8-10-15/h7-10H,4-6,11-12H2,1-3H3
InChIKeyWZWHHHPELPZYBY-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.16
Rot. Bonds5

About 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole

3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (PubChem CID 102597123) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
PubChem CID102597123
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
SMILESCCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CN(C)C1
InChIInChI=1S/C16H23NO2S/c1-4-5-6-14-11-17(3)12-16(14)20(18,19)15-9-7-13(2)8-10-15/h7-10H,4-6,11-12H2,1-3H3
InChIKeyWZWHHHPELPZYBY-UHFFFAOYSA-N
XLogP3.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(8aS)-5-butyl-6-(4-methylphenyl)sulfonyl-1,2,3,7,8,8a-hexahydroindolizine
CID 101051904
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(8R,8aS)-8-methyl-6-(4-methylphenyl)sulfonyl-5-pentyl-1,2,3,7,8,8a-hexahydroindolizine
CID 10618615
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid
CID 72701317
5-butyl-4-(4-methylphenyl)sulfonyl-1H-pyrimidin-6-one
CID 136798990
(2R,6R)-4-butyl-2-(iodomethyl)-5-(4-methylphenyl)sulfonyl-6-(4-nitrophenyl)-3,6-dihydro-2H-pyran
CID 46861901
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
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The IUPAC name of 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole (CID 102597123) is 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole.
What is the SMILES notation for 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The canonical SMILES for 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is CCCCC1=C(S(=O)(=O)c2ccc(C)cc2)CN(C)C1.
What is the InChIKey of 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
The InChIKey is WZWHHHPELPZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-5-6-14-11-17(3)12-16(14)20(18,19)15-9-7-13(2)8-10-15/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole?
3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole has a molecular weight of 293.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-4-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole is sourced from PubChem (CID 102597123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).