N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide

C14H14F3N3O4S — CID 23018532

IUPACN-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
InChIInChI=1S/C14H14F3N3O4S/c1-25(23,24)8-11(13(22)19-6-5-18)20-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-4,7,11H,6,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyUVOAGLYKWIKWEN-UHFFFAOYSA-N
MW377.34 g/mol
LogP0.49
Rot. Bonds6

About N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 23018532) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID23018532
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC NameN-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)CC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N
InChIInChI=1S/C14H14F3N3O4S/c1-25(23,24)8-11(13(22)19-6-5-18)20-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-4,7,11H,6,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyUVOAGLYKWIKWEN-UHFFFAOYSA-N
XLogP0.49
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 70987921
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
3-acetyl-N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923426
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
N-[1-(cyanomethylamino)-3-(2-fluoro-3-methylphenyl)sulfonyl-1-oxopropan-2-yl]benzamide
CID 10294577
N-[1-(cyanomethylamino)-1-oxo-3-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfonyl]propan-2-yl]benzamide
CID 18381857
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 8750240
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-methylsulfonylpropanamide
CID 87927690
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71994715

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide (CID 23018532) is N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)CC(NC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCC#N.
What is the InChIKey of N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is UVOAGLYKWIKWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-25(23,24)8-11(13(22)19-6-5-18)20-12(21)9-3-2-4-10(7-9)14(15,16)17/h2-4,7,11H,6,8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 377.34 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 23018532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).