(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile

C14H11N3O6S2 — CID 44607954

IUPAC(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O6S2/c1-24(20,21)14(10-15)9-12-3-2-8-16(12)25(22,23)13-6-4-11(5-7-13)17(18)19/h2-9H,1H3/b14-9+
InChIKeyZBRMKJXVRIZEJO-NTEUORMPSA-N
MW381.39 g/mol
LogP1.54
Rot. Bonds5

About (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile

(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile (PubChem CID 44607954) has the molecular formula C14H11N3O6S2 and a molecular weight of 381.39 g/mol. Its IUPAC name is (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
PubChem CID44607954
Molecular FormulaC14H11N3O6S2
Molecular Weight381.39 g/mol
Exact Mass381.01
IUPAC Name(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O6S2/c1-24(20,21)14(10-15)9-12-3-2-8-16(12)25(22,23)13-6-4-11(5-7-13)17(18)19/h2-9H,1H3/b14-9+
InChIKeyZBRMKJXVRIZEJO-NTEUORMPSA-N
XLogP1.54
TPSA140.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile (CID 44607954) is (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile?
The InChIKey is ZBRMKJXVRIZEJO-NTEUORMPSA-N. The full InChI is InChI=1S/C14H11N3O6S2/c1-24(20,21)14(10-15)9-12-3-2-8-16(12)25(22,23)13-6-4-11(5-7-13)17(18)19/h2-9H,1H3/b14-9+.
What are the key properties of (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile?
(E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile has a molecular weight of 381.39 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfonyl-3-[1-(4-nitrophenyl)sulfonylpyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 44607954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).