methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate

C16H18F2N2O6S — CID 137497831

IUPACmethyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1c(F)cc(C#CCNS(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H18F2N2O6S/c1-16(2,3)26-15(22)20-27(23,24)19-7-5-6-10-8-11(17)13(12(18)9-10)14(21)25-4/h8-9,19H,7H2,1-4H3,(H,20,22)
InChIKeyADNHREBYWHUMPB-UHFFFAOYSA-N
MW404.39 g/mol
LogP1.46
Rot. Bonds4

About methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate

methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate (PubChem CID 137497831) has the molecular formula C16H18F2N2O6S and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate
PubChem CID137497831
Molecular FormulaC16H18F2N2O6S
Molecular Weight404.39 g/mol
Exact Mass404.09
IUPAC Namemethyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate
SMILESCOC(=O)c1c(F)cc(C#CCNS(=O)(=O)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H18F2N2O6S/c1-16(2,3)26-15(22)20-27(23,24)19-7-5-6-10-8-11(17)13(12(18)9-10)14(21)25-4/h8-9,19H,7H2,1-4H3,(H,20,22)
InChIKeyADNHREBYWHUMPB-UHFFFAOYSA-N
XLogP1.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate?
The IUPAC name of methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate (CID 137497831) is methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate?
The canonical SMILES for methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate is COC(=O)c1c(F)cc(C#CCNS(=O)(=O)NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate?
The InChIKey is ADNHREBYWHUMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O6S/c1-16(2,3)26-15(22)20-27(23,24)19-7-5-6-10-8-11(17)13(12(18)9-10)14(21)25-4/h8-9,19H,7H2,1-4H3,(H,20,22).
What are the key properties of methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate?
methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate has a molecular weight of 404.39 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate is sourced from PubChem (CID 137497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).