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

C20H21NO2S — CID 175313676

IUPAC3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(Cc2cn(S(=O)(=O)c3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C20H21NO2S/c1-15-4-8-18(9-5-15)12-19-14-21(13-17(19)3)24(22,23)20-10-6-16(2)7-11-20/h4-11,13-14H,12H2,1-3H3
InChIKeyDTDZSZBGXJDMLT-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.24
Rot. Bonds4

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

3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 175313676) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID175313676
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(Cc2cn(S(=O)(=O)c3ccc(C)cc3)cc2C)cc1
InChIInChI=1S/C20H21NO2S/c1-15-4-8-18(9-5-15)12-19-14-21(13-17(19)3)24(22,23)20-10-6-16(2)7-11-20/h4-11,13-14H,12H2,1-3H3
InChIKeyDTDZSZBGXJDMLT-UHFFFAOYSA-N
XLogP4.24
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-4-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 175313692
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
1-(4-methylphenyl)sulfonylpyrrole-3-sulfonyl chloride
CID 86232436
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
CID 139974761
4-benzyl-1-(4-methylphenyl)sulfonylpyrazole-5-carboxylic acid
CID 20623727
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole (CID 175313676) is 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(Cc2cn(S(=O)(=O)c3ccc(C)cc3)cc2C)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is DTDZSZBGXJDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-15-4-8-18(9-5-15)12-19-14-21(13-17(19)3)24(22,23)20-10-6-16(2)7-11-20/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole?
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 339.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 175313676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).