2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile

C14H12ClNO4S — CID 67143837

IUPAC2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile
SMILESCS(=O)(=O)C(C#N)(C(=O)c1ccc(Cl)cc1)C(=O)C1CC1
InChIInChI=1S/C14H12ClNO4S/c1-21(19,20)14(8-16,12(17)9-2-3-9)13(18)10-4-6-11(15)7-5-10/h4-7,9H,2-3H2,1H3
InChIKeyQTHUXTMYCJDJAA-UHFFFAOYSA-N
MW325.77 g/mol
LogP1.81
Rot. Bonds5

About 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile

2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile (PubChem CID 67143837) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile
PubChem CID67143837
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile
SMILESCS(=O)(=O)C(C#N)(C(=O)c1ccc(Cl)cc1)C(=O)C1CC1
InChIInChI=1S/C14H12ClNO4S/c1-21(19,20)14(8-16,12(17)9-2-3-9)13(18)10-4-6-11(15)7-5-10/h4-7,9H,2-3H2,1H3
InChIKeyQTHUXTMYCJDJAA-UHFFFAOYSA-N
XLogP1.81
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-2-chloro-1-(4-chlorophenyl)-2-methylsulfonylethanone
CID 102549670
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836
2-bromo-3-(4-chlorophenyl)-2-(methoxymethyl)-3-oxopropanenitrile
CID 25223748
2-(1-formylcyclopropyl)-2-methylsulfonyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 174775015
3-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 57168194
3-(4-chlorobenzoyl)-N-propylpiperidine-1-sulfonamide
CID 110628411
(4-chlorophenyl)-[1-(2-methylpropyl)piperidin-4-yl]methanone
CID 57128692
4-[[4-(4-chlorobenzoyl)cyclohexyl]methyl]benzoic acid
CID 91380775
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
(3-aminocyclobutyl)-(4-chlorophenyl)methanone
CID 116917659
2-(4-chlorobenzoyl)cyclopropane-1-carbonitrile
CID 58392266
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile?
The IUPAC name of 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile (CID 67143837) is 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile?
The canonical SMILES for 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile is CS(=O)(=O)C(C#N)(C(=O)c1ccc(Cl)cc1)C(=O)C1CC1.
What is the InChIKey of 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile?
The InChIKey is QTHUXTMYCJDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-21(19,20)14(8-16,12(17)9-2-3-9)13(18)10-4-6-11(15)7-5-10/h4-7,9H,2-3H2,1H3.
What are the key properties of 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile?
2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile has a molecular weight of 325.77 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)-3-cyclopropyl-2-methylsulfonyl-3-oxopropanenitrile is sourced from PubChem (CID 67143837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).