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

C15H16F2N2O6S — CID 137497797

IUPAC2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC#Cc1cc(F)c(C(=O)O)c(F)c1)S(N)(=O)=O
InChIInChI=1S/C15H16F2N2O6S/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,6H2,1-3H3,(H,20,21)(H2,18,23,24)
InChIKeyKEJNVHLBUBYHIC-UHFFFAOYSA-N
MW390.36 g/mol
LogP1.46
Rot. Bonds3

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

2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid (PubChem CID 137497797) 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)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid
PubChem CID137497797
Molecular FormulaC15H16F2N2O6S
Molecular Weight390.36 g/mol
Exact Mass390.07
IUPAC Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)N(CC#Cc1cc(F)c(C(=O)O)c(F)c1)S(N)(=O)=O
InChIInChI=1S/C15H16F2N2O6S/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,6H2,1-3H3,(H,20,21)(H2,18,23,24)
InChIKeyKEJNVHLBUBYHIC-UHFFFAOYSA-N
XLogP1.46
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-{[(Tert-butoxy)carbonyl]amino}prop-1-yn-1-yl)benzoic acid
CID 18617833
4-(n-Boc-2-aminoethyl)-2,6-difluorobenzoic acid
CID 59656676
2,6-Difluoro-4-[3-(methanesulfonamido)prop-1-ynyl]benzoic acid
CID 130405707
2,6-Difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]propyl]benzoic acid
CID 137497785
2,6-Difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propyl]benzoic acid
CID 137497786
2,6-Difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoic acid
CID 137497798
2,6-Difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid
CID 137497800
2,6-Difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]but-1-ynyl]benzoic acid
CID 137497809
2,6-Difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
CID 137497825
Methyl 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]prop-1-ynyl]benzoate
CID 137497831
2,5-Difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid
CID 139754424
2,6-Difluoro-4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]cyclopropyl]ethynyl]benzoic acid
CID 146625566

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid (CID 137497797) is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid is CC(C)(C)OC(=O)N(CC#Cc1cc(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]prop-1-ynyl]benzoic acid?
The InChIKey is KEJNVHLBUBYHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2O6S/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,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]prop-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]prop-1-ynyl]benzoic acid has a molecular weight of 390.36 g/mol, XLogP of 1.46, 3 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]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 137497797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).