methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate

C18H15F2NO5S — CID 90577962

IUPACmethyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H15F2NO5S/c1-25-18(22)13-4-7-15(8-5-13)27(23,24)21-10-2-3-11-26-17-9-6-14(19)12-16(17)20/h4-9,12,21H,10-11H2,1H3
InChIKeyLPNOYJNBTNENLB-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.11
Rot. Bonds6

About methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate

methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate (PubChem CID 90577962) has the molecular formula C18H15F2NO5S and a molecular weight of 395.38 g/mol. Its IUPAC name is methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
PubChem CID90577962
Molecular FormulaC18H15F2NO5S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Namemethyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1
InChIInChI=1S/C18H15F2NO5S/c1-25-18(22)13-4-7-15(8-5-13)27(23,24)21-10-2-3-11-26-17-9-6-14(19)12-16(17)20/h4-9,12,21H,10-11H2,1H3
InChIKeyLPNOYJNBTNENLB-UHFFFAOYSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
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-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]thiophene-2-carboxylate
CID 90577959
N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577892
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
methyl 4-(4-quinolin-8-yloxybut-2-ynylsulfamoyl)benzoate
CID 90579979
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-[4-(2-chlorophenoxy)but-2-ynyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 90575075
2-[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]but-2-ynoxy]benzamide
CID 71803327
methyl 4-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynylsulfamoyl]benzoate
CID 90578753
1-(4-chlorophenyl)-N-[4-(2,4-difluorophenoxy)but-2-ynyl]methanesulfonamide
CID 90577965

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate?
The IUPAC name of methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate (CID 90577962) is methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate?
The InChIKey is LPNOYJNBTNENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO5S/c1-25-18(22)13-4-7-15(8-5-13)27(23,24)21-10-2-3-11-26-17-9-6-14(19)12-16(17)20/h4-9,12,21H,10-11H2,1H3.
What are the key properties of methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate?
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate has a molecular weight of 395.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate is sourced from PubChem (CID 90577962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).