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

C13H14N2O6S3 — CID 2738730

IUPACmethyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14N2O6S3/c1-21-13(16)12-11(6-7-22-12)24(19,20)15-8-9-2-4-10(5-3-9)23(14,17)18/h2-7,15H,8H2,1H3,(H2,14,17,18)
InChIKeyRNZGVWKJIJGOJL-UHFFFAOYSA-N
MW390.46 g/mol
LogP0.66
Rot. Bonds6

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

methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate (PubChem CID 2738730) has the molecular formula C13H14N2O6S3 and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate
PubChem CID2738730
Molecular FormulaC13H14N2O6S3
Molecular Weight390.46 g/mol
Exact Mass390.00
IUPAC Namemethyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H14N2O6S3/c1-21-13(16)12-11(6-7-22-12)24(19,20)15-8-9-2-4-10(5-3-9)23(14,17)18/h2-7,15H,8H2,1H3,(H2,14,17,18)
InChIKeyRNZGVWKJIJGOJL-UHFFFAOYSA-N
XLogP0.66
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.66
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)methylsulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate (CID 2738730) is methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate?
The InChIKey is RNZGVWKJIJGOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S3/c1-21-13(16)12-11(6-7-22-12)24(19,20)15-8-9-2-4-10(5-3-9)23(14,17)18/h2-7,15H,8H2,1H3,(H2,14,17,18).
What are the key properties of methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate?
methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-sulfamoylphenyl)methylsulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 2738730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).