methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate

C10H14N2O6S2 — CID 60675335

IUPACmethyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C10H14N2O6S2/c1-18-10(13)5-6-19(14,15)12-8-3-2-4-9(7-8)20(11,16)17/h2-4,7,12H,5-6H2,1H3,(H2,11,16,17)
InChIKeyGWTPJGYRKIOKLJ-UHFFFAOYSA-N
MW322.36 g/mol
LogP-0.36
Rot. Bonds6

About methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate

methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate (PubChem CID 60675335) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
PubChem CID60675335
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Namemethyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C10H14N2O6S2/c1-18-10(13)5-6-19(14,15)12-8-3-2-4-9(7-8)20(11,16)17/h2-4,7,12H,5-6H2,1H3,(H2,11,16,17)
InChIKeyGWTPJGYRKIOKLJ-UHFFFAOYSA-N
XLogP-0.36
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
CID 61457458
3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
3-(2-hydroxyethylsulfonylamino)benzenesulfonamide
CID 79026524
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl N-[(3-sulfamoylphenyl)sulfamoyl]carbamate
CID 113343903
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 3-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]propanoate
CID 61458598
3-[[3-(dimethylsulfamoyl)phenyl]sulfamoyl]propanoic acid
CID 43361776
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
methyl 4-[(3-methoxy-3-oxopropyl)sulfonylamino]benzoate
CID 60675409

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate (CID 60675335) is methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate?
The InChIKey is GWTPJGYRKIOKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c1-18-10(13)5-6-19(14,15)12-8-3-2-4-9(7-8)20(11,16)17/h2-4,7,12H,5-6H2,1H3,(H2,11,16,17).
What are the key properties of methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate?
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate has a molecular weight of 322.36 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 60675335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).