N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C13H13F3N2O2S — CID 15616014

IUPACN-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC=CCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2S/c1-2-7-18(8-6-17)21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h2-5,9H,1,7-8,10H2
InChIKeyADHDHBZRLICIRU-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.55
Rot. Bonds6

About N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 15616014) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID15616014
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC NameN-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESC=CCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2S/c1-2-7-18(8-6-17)21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h2-5,9H,1,7-8,10H2
InChIKeyADHDHBZRLICIRU-UHFFFAOYSA-N
XLogP2.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 57155893
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
2-chloro-N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5-(trifluoromethyl)benzenesulfonamide
CID 134045256
4-methoxy-N-prop-2-enyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787907
N-(2-aminoethyl)-N-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120895456
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 21176284
2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 61224322
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
CID 15118387

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 15616014) is N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is C=CCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is ADHDHBZRLICIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-2-7-18(8-6-17)21(19,20)10-11-4-3-5-12(9-11)13(14,15)16/h2-5,9H,1,7-8,10H2.
What are the key properties of N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 318.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 15616014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).