methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate

C16H11F3N2O4S — CID 151445715

IUPACmethyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H11F3N2O4S/c1-25-15(22)13-7-4-11(16(17,18)19)8-14(13)21-26(23,24)12-5-2-10(9-20)3-6-12/h2-8,21H,1H3
InChIKeyPFLAHXSJSVUOOY-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate

methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate (PubChem CID 151445715) has the molecular formula C16H11F3N2O4S and a molecular weight of 384.34 g/mol. Its IUPAC name is methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
PubChem CID151445715
Molecular FormulaC16H11F3N2O4S
Molecular Weight384.34 g/mol
Exact Mass384.04
IUPAC Namemethyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H11F3N2O4S/c1-25-15(22)13-7-4-11(16(17,18)19)8-14(13)21-26(23,24)12-5-2-10(9-20)3-6-12/h2-8,21H,1H3
InChIKeyPFLAHXSJSVUOOY-UHFFFAOYSA-N
XLogP3.16
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
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CID 3463733
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346
dimethyl 2-[[6-[(4-cyano-2-fluorophenyl)methoxy]naphthalen-2-yl]sulfonylamino]benzene-1,4-dicarboxylate
CID 53329250
methyl 4-chloro-2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]benzoate
CID 39977655
2-[(4-methoxyphenyl)sulfonylamino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
CID 153282073
2-[(4-methoxyphenyl)sulfonylamino]-5-(trifluoromethyl)benzamide
CID 175931825
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
methyl 2-cyanato-4-(trifluoromethyl)benzoate;sulfane
CID 162161621
3-[(4-cyanophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 45475653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate (CID 151445715) is methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate?
The InChIKey is PFLAHXSJSVUOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O4S/c1-25-15(22)13-7-4-11(16(17,18)19)8-14(13)21-26(23,24)12-5-2-10(9-20)3-6-12/h2-8,21H,1H3.
What are the key properties of methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate?
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate has a molecular weight of 384.34 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 151445715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).