N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

C16H19F3N2O2S — CID 57155893

IUPACN-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCC=CCCCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2S/c1-2-3-4-5-10-21(11-9-20)24(22,23)13-14-7-6-8-15(12-14)16(17,18)19/h2-3,6-8,12H,4-5,10-11,13H2,1H3
InChIKeyPYOWBVNOZBKZSH-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.72
Rot. Bonds8

About N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 57155893) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID57155893
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC NameN-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCC=CCCCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O2S/c1-2-3-4-5-10-21(11-9-20)24(22,23)13-14-7-6-8-15(12-14)16(17,18)19/h2-3,6-8,12H,4-5,10-11,13H2,1H3
InChIKeyPYOWBVNOZBKZSH-UHFFFAOYSA-N
XLogP3.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118474
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
N-(2-aminoethyl)-N-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120895456
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 61224322
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
2-[cyanomethyl-[(3-methoxyphenyl)methylsulfonyl]amino]ethanethioamide
CID 15118387
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 119991751
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 57155893) is N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is CC=CCCCN(CC#N)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is PYOWBVNOZBKZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c1-2-3-4-5-10-21(11-9-20)24(22,23)13-14-7-6-8-15(12-14)16(17,18)19/h2-3,6-8,12H,4-5,10-11,13H2,1H3.
What are the key properties of N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 360.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 57155893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).