1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole

C16H21NO2S — CID 22200862

IUPAC1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
SMILESCCCCc1ccc(S(=O)(=O)n2cc(C)cc2C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-6-15-7-9-16(10-8-15)20(18,19)17-12-13(2)11-14(17)3/h7-12H,4-6H2,1-3H3
InChIKeyJFRQOXMUNNFHMS-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.68
Rot. Bonds5

About 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole

1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole (PubChem CID 22200862) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
PubChem CID22200862
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole
SMILESCCCCc1ccc(S(=O)(=O)n2cc(C)cc2C)cc1
InChIInChI=1S/C16H21NO2S/c1-4-5-6-15-7-9-16(10-8-15)20(18,19)17-12-13(2)11-14(17)3/h7-12H,4-6H2,1-3H3
InChIKeyJFRQOXMUNNFHMS-UHFFFAOYSA-N
XLogP3.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 19684732
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
5-butyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 10991122
4-butylbenzenesulfonohydrazide
CID 17255521
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
4-butyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 562945
4-butyl-N-(4,6-dimethyl-2-pyridinyl)benzenesulfonamide
CID 3771750
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
4-butyl-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 22204130
4-nonylbenzenesulfonate
CID 15764481

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole (CID 22200862) is 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole is CCCCc1ccc(S(=O)(=O)n2cc(C)cc2C)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole?
The InChIKey is JFRQOXMUNNFHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-5-6-15-7-9-16(10-8-15)20(18,19)17-12-13(2)11-14(17)3/h7-12H,4-6H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole?
1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole has a molecular weight of 291.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-2,4-dimethylpyrrole is sourced from PubChem (CID 22200862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).