2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid

C17H18F2N2O6S — CID 146625566

IUPAC2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NC1(C#Cc2cc(F)c(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C17H18F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(6-7-17)5-4-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,6-7H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyZBZAYLVTKCLPFH-UHFFFAOYSA-N
MW416.40 g/mol
LogP1.91
Rot. Bonds4

About 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid

2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid (PubChem CID 146625566) has the molecular formula C17H18F2N2O6S and a molecular weight of 416.40 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid
PubChem CID146625566
Molecular FormulaC17H18F2N2O6S
Molecular Weight416.40 g/mol
Exact Mass416.09
IUPAC Name2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NC1(C#Cc2cc(F)c(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C17H18F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(6-7-17)5-4-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,6-7H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyZBZAYLVTKCLPFH-UHFFFAOYSA-N
XLogP1.91
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 51.91
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-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid (CID 146625566) is 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid is CC(C)(C)OC(=O)NS(=O)(=O)NC1(C#Cc2cc(F)c(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid?
The InChIKey is ZBZAYLVTKCLPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O6S/c1-16(2,3)27-15(24)20-28(25,26)21-17(6-7-17)5-4-10-8-11(18)13(14(22)23)12(19)9-10/h8-9,21H,6-7H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid?
2,6-difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 1.91, 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-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid is sourced from PubChem (CID 146625566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).