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

C17H20F2N2O6S — CID 137497809

IUPAC2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid
SMILESCC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NS(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(4,5)7-6-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,1-5H3,(H,20,24)(H,22,23)
InChIKeyJXIJWLHPUYVTDO-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.15
Rot. Bonds4

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

2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid (PubChem CID 137497809) has the molecular formula C17H20F2N2O6S and a molecular weight of 418.42 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid
PubChem CID137497809
Molecular FormulaC17H20F2N2O6S
Molecular Weight418.42 g/mol
Exact Mass418.10
IUPAC Name2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid
SMILESCC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NS(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H20F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(4,5)7-6-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,1-5H3,(H,20,24)(H,22,23)
InChIKeyJXIJWLHPUYVTDO-UHFFFAOYSA-N
XLogP2.15
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.15
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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid (CID 137497809) is 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid is CC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NS(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid?
The InChIKey is JXIJWLHPUYVTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(4,5)7-6-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,1-5H3,(H,20,24)(H,22,23).
What are the key properties of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid has a molecular weight of 418.42 g/mol, XLogP of 2.15, 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-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid is sourced from PubChem (CID 137497809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).