2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile

C17H16F3NO4S — CID 18977932

IUPAC2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4S/c1-3-26(24,25)10-4-5-11(13(8-10)17(18,19)20)14(22)12(9-21)15(23)16(2)6-7-16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyPNDUGDBBOGPDNW-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.19
Rot. Bonds6

About 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile

2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile (PubChem CID 18977932) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
PubChem CID18977932
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile
SMILESCCS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO4S/c1-3-26(24,25)10-4-5-11(13(8-10)17(18,19)20)14(22)12(9-21)15(23)16(2)6-7-16/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyPNDUGDBBOGPDNW-UHFFFAOYSA-N
XLogP3.19
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The IUPAC name of 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile (CID 18977932) is 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile.
What is the SMILES notation for 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The canonical SMILES for 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile is CCS(=O)(=O)c1ccc(C(=O)C(C#N)C(=O)C2(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
The InChIKey is PNDUGDBBOGPDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-3-26(24,25)10-4-5-11(13(8-10)17(18,19)20)14(22)12(9-21)15(23)16(2)6-7-16/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile?
2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile has a molecular weight of 387.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylsulfonyl-2-(trifluoromethyl)benzoyl]-3-(1-methylcyclopropyl)-3-oxopropanenitrile is sourced from PubChem (CID 18977932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).