methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate

C12H12N2O6S3 — CID 2809908

IUPACmethyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N2O6S3/c1-20-12(15)11-10(6-7-21-11)23(18,19)14-8-2-4-9(5-3-8)22(13,16)17/h2-7,14H,1H3,(H2,13,16,17)
InChIKeyFBCCBBUCFSPFJY-UHFFFAOYSA-N
MW376.44 g/mol
LogP0.98
Rot. Bonds5

About methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate

methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate (PubChem CID 2809908) has the molecular formula C12H12N2O6S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate
PubChem CID2809908
Molecular FormulaC12H12N2O6S3
Molecular Weight376.44 g/mol
Exact Mass375.99
IUPAC Namemethyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H12N2O6S3/c1-20-12(15)11-10(6-7-21-11)23(18,19)14-8-2-4-9(5-3-8)22(13,16)17/h2-7,14H,1H3,(H2,13,16,17)
InChIKeyFBCCBBUCFSPFJY-UHFFFAOYSA-N
XLogP0.98
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate (CID 2809908) is methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate?
The InChIKey is FBCCBBUCFSPFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S3/c1-20-12(15)11-10(6-7-21-11)23(18,19)14-8-2-4-9(5-3-8)22(13,16)17/h2-7,14H,1H3,(H2,13,16,17).
What are the key properties of methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate?
methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-sulfamoylphenyl)sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 2809908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).