2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid

C15H20F2N2O6S — CID 137497785

IUPAC2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCCc1cc(F)c(C(=O)O)c(F)c1)S(N)(=O)=O
InChIInChI=1S/C15H20F2N2O6S/c1-15(2,3)25-14(22)19(26(18,23)24)6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,23,24)
InChIKeyCBNRHSFIUPUIBH-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.04
Rot. Bonds6

About 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid

2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid (PubChem CID 137497785) has the molecular formula C15H20F2N2O6S and a molecular weight of 394.40 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid
PubChem CID137497785
Molecular FormulaC15H20F2N2O6S
Molecular Weight394.40 g/mol
Exact Mass394.10
IUPAC Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CCCc1cc(F)c(C(=O)O)c(F)c1)S(N)(=O)=O
InChIInChI=1S/C15H20F2N2O6S/c1-15(2,3)25-14(22)19(26(18,23)24)6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,23,24)
InChIKeyCBNRHSFIUPUIBH-UHFFFAOYSA-N
XLogP2.04
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid (CID 137497785) is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid is CC(C)(C)OC(=O)N(CCCc1cc(F)c(C(=O)O)c(F)c1)S(N)(=O)=O.
What is the InChIKey of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid?
The InChIKey is CBNRHSFIUPUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O6S/c1-15(2,3)25-14(22)19(26(18,23)24)6-4-5-9-7-10(16)12(13(20)21)11(17)8-9/h7-8H,4-6H2,1-3H3,(H,20,21)(H2,18,23,24).
What are the key properties of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid?
2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid has a molecular weight of 394.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 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)oxycarbonyl-sulfamoylamino]propyl]benzoic acid is sourced from PubChem (CID 137497785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).