4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile

C19H12F2N2O4S — CID 162412612

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c(-c3cccc4c3OC(F)(F)O4)c2)cc1
InChIInChI=1S/C19H12F2N2O4S/c1-12-5-7-14(8-6-12)28(24,25)23-10-13(9-22)16(11-23)15-3-2-4-17-18(15)27-19(20,21)26-17/h2-8,10-11H,1H3
InChIKeySDRIJHMRIVMIJW-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.89
Rot. Bonds3

About 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile (PubChem CID 162412612) has the molecular formula C19H12F2N2O4S and a molecular weight of 402.38 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile
PubChem CID162412612
Molecular FormulaC19H12F2N2O4S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c(-c3cccc4c3OC(F)(F)O4)c2)cc1
InChIInChI=1S/C19H12F2N2O4S/c1-12-5-7-14(8-6-12)28(24,25)23-10-13(9-22)16(11-23)15-3-2-4-17-18(15)27-19(20,21)26-17/h2-8,10-11H,1H3
InChIKeySDRIJHMRIVMIJW-UHFFFAOYSA-N
XLogP3.89
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile (CID 162412612) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C#N)c(-c3cccc4c3OC(F)(F)O4)c2)cc1.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile?
The InChIKey is SDRIJHMRIVMIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O4S/c1-12-5-7-14(8-6-12)28(24,25)23-10-13(9-22)16(11-23)15-3-2-4-17-18(15)27-19(20,21)26-17/h2-8,10-11H,1H3.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile has a molecular weight of 402.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-(4-methylphenyl)sulfonylpyrrole-3-carbonitrile is sourced from PubChem (CID 162412612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).