2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide

C12H12F3N3O3S — CID 15118474

IUPAC2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
SMILESN#CCN(CC(N)=O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O3S/c13-12(14,15)10-3-1-2-9(6-10)8-22(20,21)18(5-4-16)7-11(17)19/h1-3,6H,5,7-8H2,(H2,17,19)
InChIKeyJRBJCDRKDUKSQV-UHFFFAOYSA-N
MW335.31 g/mol
LogP0.85
Rot. Bonds6

About 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide

2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide (PubChem CID 15118474) has the molecular formula C12H12F3N3O3S and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide.

Molecular Properties

Compound Name2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
PubChem CID15118474
Molecular FormulaC12H12F3N3O3S
Molecular Weight335.31 g/mol
Exact Mass335.06
IUPAC Name2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
SMILESN#CCN(CC(N)=O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O3S/c13-12(14,15)10-3-1-2-9(6-10)8-22(20,21)18(5-4-16)7-11(17)19/h1-3,6H,5,7-8H2,(H2,17,19)
InChIKeyJRBJCDRKDUKSQV-UHFFFAOYSA-N
XLogP0.85
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-prop-2-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616014
2-[oxiran-2-ylmethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118290
N-(cyanomethyl)-N-hex-4-enyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 57155893
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118088
2-[3-propoxypropyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide
CID 15118289
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
N-(2-aminoethyl)-N-(2-phenylethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120895456
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
2-[cyanomethyl-[[2-ethyl-3-(trifluoromethyl)phenyl]methylsulfonyl]amino]ethanethioamide
CID 15118401
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
2-[(3-ethylphenyl)methylsulfonyl-prop-2-enylamino]acetamide
CID 15118143

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The IUPAC name of 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide (CID 15118474) is 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide.
What is the SMILES notation for 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The canonical SMILES for 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide is N#CCN(CC(N)=O)S(=O)(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
The InChIKey is JRBJCDRKDUKSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3S/c13-12(14,15)10-3-1-2-9(6-10)8-22(20,21)18(5-4-16)7-11(17)19/h1-3,6H,5,7-8H2,(H2,17,19).
What are the key properties of 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide?
2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide has a molecular weight of 335.31 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetamide is sourced from PubChem (CID 15118474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).