methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate

C13H14N2O7S2 — CID 2738734

IUPACmethyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C13H14N2O7S2/c1-21-13(16)11-6-7-12(22-11)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)
InChIKeyTUYSJRRRAVABSC-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.19
Rot. Bonds6

About methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate

methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate (PubChem CID 2738734) has the molecular formula C13H14N2O7S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate
PubChem CID2738734
Molecular FormulaC13H14N2O7S2
Molecular Weight374.40 g/mol
Exact Mass374.02
IUPAC Namemethyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)o1
InChIInChI=1S/C13H14N2O7S2/c1-21-13(16)11-6-7-12(22-11)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)
InChIKeyTUYSJRRRAVABSC-UHFFFAOYSA-N
XLogP0.19
TPSA145.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate (CID 2738734) is methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)o1.
What is the InChIKey of methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate?
The InChIKey is TUYSJRRRAVABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S2/c1-21-13(16)11-6-7-12(22-11)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 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate?
methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-sulfamoylphenyl)methylsulfamoyl]furan-2-carboxylate is sourced from PubChem (CID 2738734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).