4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile

C18H22N2O2S — CID 153386652

IUPAC4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile
SMILESCc1cc(CCCCS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2S/c1-14-12-17(6-4-5-11-23(3,21)22)15(2)20(14)18-9-7-16(13-19)8-10-18/h7-10,12H,4-6,11H2,1-3H3
InChIKeyLLHGULFFRDHWOL-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.33
Rot. Bonds6

About 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile

4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile (PubChem CID 153386652) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile
PubChem CID153386652
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile
SMILESCc1cc(CCCCS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H22N2O2S/c1-14-12-17(6-4-5-11-23(3,21)22)15(2)20(14)18-9-7-16(13-19)8-10-18/h7-10,12H,4-6,11H2,1-3H3
InChIKeyLLHGULFFRDHWOL-UHFFFAOYSA-N
XLogP3.33
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile (CID 153386652) is 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile is Cc1cc(CCCCS(C)(=O)=O)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile?
The InChIKey is LLHGULFFRDHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14-12-17(6-4-5-11-23(3,21)22)15(2)20(14)18-9-7-16(13-19)8-10-18/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile?
4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile has a molecular weight of 330.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).