1-(benzenesulfonyl)pyrrole-2-carbonitrile

C11H8N2O2S — CID 4296455

IUPAC1-(benzenesulfonyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8N2O2S/c12-9-10-5-4-8-13(10)16(14,15)11-6-2-1-3-7-11/h1-8H
InChIKeyXXJCLUNFWADISV-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.60
Rot. Bonds2

About 1-(benzenesulfonyl)pyrrole-2-carbonitrile

1-(benzenesulfonyl)pyrrole-2-carbonitrile (PubChem CID 4296455) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)pyrrole-2-carbonitrile
PubChem CID4296455
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name1-(benzenesulfonyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H8N2O2S/c12-9-10-5-4-8-13(10)16(14,15)11-6-2-1-3-7-11/h1-8H
InChIKeyXXJCLUNFWADISV-UHFFFAOYSA-N
XLogP1.60
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)pyrrole-2-carbonitrile (CID 4296455) is 1-(benzenesulfonyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)pyrrole-2-carbonitrile is N#Cc1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)pyrrole-2-carbonitrile?
The InChIKey is XXJCLUNFWADISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-9-10-5-4-8-13(10)16(14,15)11-6-2-1-3-7-11/h1-8H.
What are the key properties of 1-(benzenesulfonyl)pyrrole-2-carbonitrile?
1-(benzenesulfonyl)pyrrole-2-carbonitrile has a molecular weight of 232.26 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 4296455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).