methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate

C11H16N2O6S2 — CID 61457458

IUPACmethyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O6S2/c1-19-11(14)6-3-7-20(15,16)13-9-4-2-5-10(8-9)21(12,17)18/h2,4-5,8,13H,3,6-7H2,1H3,(H2,12,17,18)
InChIKeyQZVXAXWVHSUJQX-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.03
Rot. Bonds7

About methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate

methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate (PubChem CID 61457458) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
PubChem CID61457458
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Namemethyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C11H16N2O6S2/c1-19-11(14)6-3-7-20(15,16)13-9-4-2-5-10(8-9)21(12,17)18/h2,4-5,8,13H,3,6-7H2,1H3,(H2,12,17,18)
InChIKeyQZVXAXWVHSUJQX-UHFFFAOYSA-N
XLogP0.03
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
methyl 4-[(3-methoxyphenyl)sulfamoyl]butanoate
CID 61457533
methyl 4-[(3-formylphenyl)sulfamoyl]butanoate
CID 106913005
3-(2-methylsulfonylethylsulfonylamino)benzenesulfonamide
CID 63243241
methyl 4-[[3-(trifluoromethyl)phenyl]sulfamoyl]butanoate
CID 61460357
3-(2-hydroxyethylsulfonylamino)benzenesulfonamide
CID 79026524
methyl 4-[[3-(difluoromethoxy)phenyl]sulfamoyl]butanoate
CID 61460208
methyl 4-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]butanoate
CID 61457345
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 4-[(3-carbamoyl-4-chlorophenyl)sulfamoyl]butanoate
CID 61460334
methyl 4-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]butanoate
CID 61460424

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate (CID 61457458) is methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate?
The InChIKey is QZVXAXWVHSUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-19-11(14)6-3-7-20(15,16)13-9-4-2-5-10(8-9)21(12,17)18/h2,4-5,8,13H,3,6-7H2,1H3,(H2,12,17,18).
What are the key properties of methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate?
methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate has a molecular weight of 336.39 g/mol, XLogP of 0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-sulfamoylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61457458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).