N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide

C12H11Cl2F3N2O2S — CID 15616047

IUPACN-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide
SMILESCCN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2F3N2O2S/c1-2-19(4-3-18)22(20,21)7-8-5-9(12(15,16)17)6-10(13)11(8)14/h5-6H,2,4,7H2,1H3
InChIKeyOGFNWMRAZXOLEH-UHFFFAOYSA-N
MW375.20 g/mol
LogP3.69
Rot. Bonds5

About N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide

N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide (PubChem CID 15616047) has the molecular formula C12H11Cl2F3N2O2S and a molecular weight of 375.20 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide
PubChem CID15616047
Molecular FormulaC12H11Cl2F3N2O2S
Molecular Weight375.20 g/mol
Exact Mass373.99
IUPAC NameN-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide
SMILESCCN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2F3N2O2S/c1-2-19(4-3-18)22(20,21)7-8-5-9(12(15,16)17)6-10(13)11(8)14/h5-6H,2,4,7H2,1H3
InChIKeyOGFNWMRAZXOLEH-UHFFFAOYSA-N
XLogP3.69
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide 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 N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide?
The IUPAC name of N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide (CID 15616047) is N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide is CCN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide?
The InChIKey is OGFNWMRAZXOLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2F3N2O2S/c1-2-19(4-3-18)22(20,21)7-8-5-9(12(15,16)17)6-10(13)11(8)14/h5-6H,2,4,7H2,1H3.
What are the key properties of N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide?
N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide has a molecular weight of 375.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[2,3-dichloro-5-(trifluoromethyl)phenyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 15616047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).