methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

C16H13F2NO5S2 — CID 90577959

IUPACmethyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO5S2/c1-23-16(20)15-14(6-9-25-15)26(21,22)19-7-2-3-8-24-13-5-4-11(17)10-12(13)18/h4-6,9-10,19H,7-8H2,1H3
InChIKeyCVBHEEAXYGXGOJ-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.17
Rot. Bonds6

About methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate

methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (PubChem CID 90577959) has the molecular formula C16H13F2NO5S2 and a molecular weight of 401.41 g/mol. Its IUPAC name is methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
PubChem CID90577959
Molecular FormulaC16H13F2NO5S2
Molecular Weight401.41 g/mol
Exact Mass401.02
IUPAC Namemethyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO5S2/c1-23-16(20)15-14(6-9-25-15)26(21,22)19-7-2-3-8-24-13-5-4-11(17)10-12(13)18/h4-6,9-10,19H,7-8H2,1H3
InChIKeyCVBHEEAXYGXGOJ-UHFFFAOYSA-N
XLogP2.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
methyl 3-[4-(2-prop-2-enylphenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577142
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
methyl 3-[3-(2-fluorophenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90552674
N-[4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]phenyl]acetamide
CID 90577902
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-nitrobenzenesulfonamide
CID 90577901
methyl 3-(2-aminoethylsulfamoyl)thiophene-2-carboxylate
CID 43603472
methyl 3-[3-[4-(dimethylamino)phenyl]prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90554392
methyl 3-[3-(4-acetylphenyl)prop-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90553380
2-[4-[(2,4-difluorophenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 90580636
methyl 3-[(4-fluoro-3-methylphenyl)methylsulfamoyl]thiophene-2-carboxylate
CID 18148608

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate (CID 90577959) is methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCC#CCOc1ccc(F)cc1F.
What is the InChIKey of methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is CVBHEEAXYGXGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO5S2/c1-23-16(20)15-14(6-9-25-15)26(21,22)19-7-2-3-8-24-13-5-4-11(17)10-12(13)18/h4-6,9-10,19H,7-8H2,1H3.
What are the key properties of methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 90577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).