1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide

C11H10ClF3N2O2S — CID 15616020

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide
SMILESCN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-16)20(18,19)7-8-6-9(11(13,14)15)2-3-10(8)12/h2-3,6H,5,7H2,1H3
InChIKeyFXMIBMJFOHCFQD-UHFFFAOYSA-N
MW326.73 g/mol
LogP2.64
Rot. Bonds4

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide

1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide (PubChem CID 15616020) has the molecular formula C11H10ClF3N2O2S and a molecular weight of 326.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide
PubChem CID15616020
Molecular FormulaC11H10ClF3N2O2S
Molecular Weight326.73 g/mol
Exact Mass326.01
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide
SMILESCN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-16)20(18,19)7-8-6-9(11(13,14)15)2-3-10(8)12/h2-3,6H,5,7H2,1H3
InChIKeyFXMIBMJFOHCFQD-UHFFFAOYSA-N
XLogP2.64
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonate
CID 59623726
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 75483847
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylmethanamine;hydrochloride
CID 131739278
N-(3-aminopropyl)-2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115319032
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylpropane-1-sulfonamide
CID 110604267
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115902653
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758
[2-chloro-5-(trifluoromethyl)phenyl]methanesulfinyl chloride
CID 143805347
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide (CID 15616020) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide is CN(CC#N)S(=O)(=O)Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide?
The InChIKey is FXMIBMJFOHCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2S/c1-17(5-4-16)20(18,19)7-8-6-9(11(13,14)15)2-3-10(8)12/h2-3,6H,5,7H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide?
1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide has a molecular weight of 326.73 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-N-(cyanomethyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 15616020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).