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

C18H19NO2S — CID 54671505

IUPAC4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)CC1c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-14-8-10-17(11-9-14)22(20,21)19-12-15(2)18(13-19)16-6-4-3-5-7-16/h3-12,18H,13H2,1-2H3
InChIKeyPIGLVARTRONAJF-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.69
Rot. Bonds3

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

4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole (PubChem CID 54671505) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
PubChem CID54671505
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole
SMILESCC1=CN(S(=O)(=O)c2ccc(C)cc2)CC1c1ccccc1
InChIInChI=1S/C18H19NO2S/c1-14-8-10-17(11-9-14)22(20,21)19-12-15(2)18(13-19)16-6-4-3-5-7-16/h3-12,18H,13H2,1-2H3
InChIKeyPIGLVARTRONAJF-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-3-(4-tert-butylphenyl)-4-methyl-2,3-dihydropyrrole
CID 54671663
3-(2-chlorophenyl)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole
CID 54671581
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
3-[(4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-2H-pyridin-5-yl]propanal
CID 101118694
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(4R)-6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 132567914
2-(4-methylphenyl)sulfonyl-3-phenyloxaziridine
CID 10967742
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole (CID 54671505) is 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole is CC1=CN(S(=O)(=O)c2ccc(C)cc2)CC1c1ccccc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole?
The InChIKey is PIGLVARTRONAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-14-8-10-17(11-9-14)22(20,21)19-12-15(2)18(13-19)16-6-4-3-5-7-16/h3-12,18H,13H2,1-2H3.
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole?
4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole has a molecular weight of 313.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydropyrrole is sourced from PubChem (CID 54671505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).