2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile

C13H15F3N2O2S — CID 115911140

IUPAC2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)CCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H15F3N2O2S/c1-2-21(19,20)7-3-6-18-12-5-4-11(13(14,15)16)8-10(12)9-17/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeySEGSYOUKOPZACR-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.81
Rot. Bonds6

About 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile

2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 115911140) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID115911140
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
SMILESCCS(=O)(=O)CCCNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C13H15F3N2O2S/c1-2-21(19,20)7-3-6-18-12-5-4-11(13(14,15)16)8-10(12)9-17/h4-5,8,18H,2-3,6-7H2,1H3
InChIKeySEGSYOUKOPZACR-UHFFFAOYSA-N
XLogP2.81
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
2-[2-[methyl(propan-2-yl)amino]ethylamino]-5-(trifluoromethyl)benzonitrile
CID 62639916
3-[2-cyano-4-(trifluoromethyl)anilino]propanamide
CID 43553728
3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911470
3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911070
2-[2-(cyclopropylamino)ethylamino]-5-(trifluoromethyl)benzonitrile
CID 55100935
2-(2-aminobutylamino)-5-(trifluoromethyl)benzonitrile
CID 63732029
2-[2-cyano-4-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 115693730

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile (CID 115911140) is 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile is CCS(=O)(=O)CCCNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is SEGSYOUKOPZACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-2-21(19,20)7-3-6-18-12-5-4-11(13(14,15)16)8-10(12)9-17/h4-5,8,18H,2-3,6-7H2,1H3.
What are the key properties of 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile?
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 320.34 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115911140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).