2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile

C14H11ClFNO4S — CID 18978015

IUPAC2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO4S/c1-22(20,21)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3
InChIKeyCGMRMFHNXNIYPC-UHFFFAOYSA-N
MW343.76 g/mol
LogP2.18
Rot. Bonds5

About 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile

2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile (PubChem CID 18978015) has the molecular formula C14H11ClFNO4S and a molecular weight of 343.76 g/mol. Its IUPAC name is 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
PubChem CID18978015
Molecular FormulaC14H11ClFNO4S
Molecular Weight343.76 g/mol
Exact Mass343.01
IUPAC Name2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile
SMILESCS(=O)(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1F
InChIInChI=1S/C14H11ClFNO4S/c1-22(20,21)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3
InChIKeyCGMRMFHNXNIYPC-UHFFFAOYSA-N
XLogP2.18
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile 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 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The IUPAC name of 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile (CID 18978015) is 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile is CS(=O)(=O)c1c(C(=O)C(C#N)C(=O)C2CC2)ccc(Cl)c1F.
What is the InChIKey of 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
The InChIKey is CGMRMFHNXNIYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO4S/c1-22(20,21)14-8(4-5-10(15)11(14)16)13(19)9(6-17)12(18)7-2-3-7/h4-5,7,9H,2-3H2,1H3.
What are the key properties of 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile?
2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile has a molecular weight of 343.76 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluoro-2-methylsulfonylbenzoyl)-3-cyclopropyl-3-oxopropanenitrile is sourced from PubChem (CID 18978015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).