methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate

C14H13F6N5O4S — CID 173492817

IUPACmethyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate
SMILESC=C(N=C(N=C(N)C(F)(F)F)OC)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F6N5O4S/c1-7(23-12(29-2)24-10(21)14(18,19)20)22-11(26)25-30(27,28)9-6-4-3-5-8(9)13(15,16)17/h3-6H,1H2,2H3,(H2,21,23,24)(H2,22,25,26)
InChIKeyUQGQVHFOQVAHSN-UHFFFAOYSA-N
MW461.34 g/mol
LogP2.09
Rot. Bonds4

About methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate

methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate (PubChem CID 173492817) has the molecular formula C14H13F6N5O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate.

Molecular Properties

Compound Namemethyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate
PubChem CID173492817
Molecular FormulaC14H13F6N5O4S
Molecular Weight461.34 g/mol
Exact Mass461.06
IUPAC Namemethyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate
SMILESC=C(N=C(N=C(N)C(F)(F)F)OC)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H13F6N5O4S/c1-7(23-12(29-2)24-10(21)14(18,19)20)22-11(26)25-30(27,28)9-6-4-3-5-8(9)13(15,16)17/h3-6H,1H2,2H3,(H2,21,23,24)(H2,22,25,26)
InChIKeyUQGQVHFOQVAHSN-UHFFFAOYSA-N
XLogP2.09
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(N-carbamoylcarbamimidoyl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 165363604
1-(4,6-dimethylpyrimidin-2-yl)-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 1278810
(2S)-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 6922915
1-[4-methoxy-5-(trifluoromethyl)-2H-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 87784256
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
4-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 47063072
N-(2-cyanopropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 61126492
sodium;1-[4-(difluoromethyl)-6-methoxy-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea;hydride
CID 173259349
2-[[2-(trifluoromethyl)phenyl]sulfonylamino]oxyacetic acid
CID 60661367
2-methoxy-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 104936834
3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 36591659
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate?
The IUPAC name of methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate (CID 173492817) is methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate.
What is the SMILES notation for methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate?
The canonical SMILES for methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate is C=C(N=C(N=C(N)C(F)(F)F)OC)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate?
The InChIKey is UQGQVHFOQVAHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N5O4S/c1-7(23-12(29-2)24-10(21)14(18,19)20)22-11(26)25-30(27,28)9-6-4-3-5-8(9)13(15,16)17/h3-6H,1H2,2H3,(H2,21,23,24)(H2,22,25,26).
What are the key properties of methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate?
methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate has a molecular weight of 461.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-amino-2,2,2-trifluoroethylidene)-N'-[1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoylamino]ethenyl]carbamimidate is sourced from PubChem (CID 173492817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).