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

C15H16F2N2O6S — CID 137497798

IUPAC2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H16F2N2O6S/c1-15(2,3)25-14(22)19-26(23,24)18-6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8,18H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCOGVGNUWNHDRLB-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.37
Rot. Bonds4

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

2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid (PubChem CID 137497798) has the molecular formula C15H16F2N2O6S and a molecular weight of 390.36 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid
PubChem CID137497798
Molecular FormulaC15H16F2N2O6S
Molecular Weight390.36 g/mol
Exact Mass390.07
IUPAC Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H16F2N2O6S/c1-15(2,3)25-14(22)19-26(23,24)18-6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8,18H,6H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyCOGVGNUWNHDRLB-UHFFFAOYSA-N
XLogP1.37
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid (CID 137497798) is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid is CC(C)(C)OC(=O)NS(=O)(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid?
The InChIKey is COGVGNUWNHDRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O6S/c1-15(2,3)25-14(22)19-26(23,24)18-6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8,18H,6H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid has a molecular weight of 390.36 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 137497798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).