methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate

C9H10BrF2NO5S2 — CID 103836876

IUPACmethyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(O)C(F)F)c(Br)s1
InChIInChI=1S/C9H10BrF2NO5S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)13-3-4(14)8(11)12/h2,4,8,13-14H,3H2,1H3
InChIKeyXBDZGFPCQXIOOS-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.20
Rot. Bonds6

About methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate

methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 103836876) has the molecular formula C9H10BrF2NO5S2 and a molecular weight of 394.22 g/mol. Its IUPAC name is methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID103836876
Molecular FormulaC9H10BrF2NO5S2
Molecular Weight394.22 g/mol
Exact Mass392.92
IUPAC Namemethyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)NCC(O)C(F)F)c(Br)s1
InChIInChI=1S/C9H10BrF2NO5S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)13-3-4(14)8(11)12/h2,4,8,13-14H,3H2,1H3
InChIKeyXBDZGFPCQXIOOS-UHFFFAOYSA-N
XLogP1.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate (CID 103836876) is methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1cc(S(=O)(=O)NCC(O)C(F)F)c(Br)s1.
What is the InChIKey of methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is XBDZGFPCQXIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO5S2/c1-18-9(15)5-2-6(7(10)19-5)20(16,17)13-3-4(14)8(11)12/h2,4,8,13-14H,3H2,1H3.
What are the key properties of methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate?
methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 394.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 103836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).