methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate

C10H13F2NO5S2 — CID 102794898

IUPACmethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C10H13F2NO5S2/c1-5-4-19-7(10(15)18-2)8(5)20(16,17)13-3-6(14)9(11)12/h4,6,9,13-14H,3H2,1-2H3
InChIKeyZTPBJSJNVUHQTD-UHFFFAOYSA-N
MW329.35 g/mol
LogP0.75
Rot. Bonds6

About methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate

methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate (PubChem CID 102794898) has the molecular formula C10H13F2NO5S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate
PubChem CID102794898
Molecular FormulaC10H13F2NO5S2
Molecular Weight329.35 g/mol
Exact Mass329.02
IUPAC Namemethyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)NCC(O)C(F)F
InChIInChI=1S/C10H13F2NO5S2/c1-5-4-19-7(10(15)18-2)8(5)20(16,17)13-3-6(14)9(11)12/h4,6,9,13-14H,3H2,1-2H3
InChIKeyZTPBJSJNVUHQTD-UHFFFAOYSA-N
XLogP0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Propyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 17887701
Methyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434496
Ethyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434497
Propan-2-yl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434532
Ethyl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434574
Methyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434698
Propyl 3-isocyanatosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434722
Propan-2-yl 3-sulfamoyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434756
Propan-2-yl 3-chlorosulfonyl-4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434834
3-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]thiophene-2-carboxylic acid
CID 63828566
Methyl 4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)thiophene-2-carboxylate
CID 102747797
4-Methyl-3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102748175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate (CID 102794898) is methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)NCC(O)C(F)F.
What is the InChIKey of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate?
The InChIKey is ZTPBJSJNVUHQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO5S2/c1-5-4-19-7(10(15)18-2)8(5)20(16,17)13-3-6(14)9(11)12/h4,6,9,13-14H,3H2,1-2H3.
What are the key properties of methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate?
methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 102794898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).