methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

C13H12F3N3O5S — CID 166189234

IUPACmethyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O5S/c1-7(18-12(21)24-2)11(20)19-25(22,23)9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,7H,1-2H3,(H,18,21)(H,19,20)/t7-/m0/s1
InChIKeyXUWNIDVJPFIANU-ZETCQYMHSA-N
MW379.32 g/mol
LogP1.13
Rot. Bonds4

About methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 166189234) has the molecular formula C13H12F3N3O5S and a molecular weight of 379.32 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
PubChem CID166189234
Molecular FormulaC13H12F3N3O5S
Molecular Weight379.32 g/mol
Exact Mass379.04
IUPAC Namemethyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O5S/c1-7(18-12(21)24-2)11(20)19-25(22,23)9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,7H,1-2H3,(H,18,21)(H,19,20)/t7-/m0/s1
InChIKeyXUWNIDVJPFIANU-ZETCQYMHSA-N
XLogP1.13
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-5-methyloxolane-2-carboxamide
CID 91644693
4-(2-amino-2-oxoethoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-3,5-dimethoxybenzamide
CID 55757869
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335
(2R)-N-(3-chloro-4-cyanophenyl)sulfonyl-4-methoxy-2-methylbutanamide
CID 96563455
cis-(1S,2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 99638693
2-ethyl-4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 167867168
methyl 2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1H-benzimidazole-4-carboxylate
CID 75397506
2-[[4-cyano-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 65483566
4-cyano-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 120896081
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate (CID 166189234) is methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XUWNIDVJPFIANU-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H12F3N3O5S/c1-7(18-12(21)24-2)11(20)19-25(22,23)9-4-3-8(6-17)10(5-9)13(14,15)16/h3-5,7H,1-2H3,(H,18,21)(H,19,20)/t7-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 379.32 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-cyano-3-(trifluoromethyl)phenyl]sulfonylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166189234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).