4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

C11H13ClF3N3O2S — CID 119973335

IUPAC4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3N3O2S.ClH/c1-16-4-5-17-20(18,19)9-3-2-8(7-15)10(6-9)11(12,13)14;/h2-3,6,16-17H,4-5H2,1H3;1H
InChIKeyODGLQUCXLBZPLA-UHFFFAOYSA-N
MW343.76 g/mol
LogP1.50
Rot. Bonds5

About 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride

4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 119973335) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID119973335
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Name4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCNCCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3N3O2S.ClH/c1-16-4-5-17-20(18,19)9-3-2-8(7-15)10(6-9)11(12,13)14;/h2-3,6,16-17H,4-5H2,1H3;1H
InChIKeyODGLQUCXLBZPLA-UHFFFAOYSA-N
XLogP1.50
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
N-(2-aminoethyl)-3-cyano-4-(trifluoromethyl)benzenesulfonamide
CID 120998831
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964777
4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 120896081
4-[[3-cyano-4-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 120728768
4-chloro-3-cyano-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964778
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
N-(2-aminoethyl)-4-cyano-3-methylbenzenesulfonamide;hydrochloride
CID 120998868
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
N-[2-(methylamino)ethyl]-3,5-dinitrobenzenesulfonamide;hydrochloride
CID 14723805

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 119973335) is 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is CNCCNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is ODGLQUCXLBZPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2S.ClH/c1-16-4-5-17-20(18,19)9-3-2-8(7-15)10(6-9)11(12,13)14;/h2-3,6,16-17H,4-5H2,1H3;1H.
What are the key properties of 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride?
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 343.76 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119973335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).