dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate

C14H20N2O6S — CID 119964891

IUPACdimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCNCCCNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O6S/c1-15-5-4-6-16-23(19,20)12-8-10(13(17)21-2)7-11(9-12)14(18)22-3/h7-9,15-16H,4-6H2,1-3H3
InChIKeyTWJAUOXGUDIZQF-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.15
Rot. Bonds8

About dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 119964891) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate
PubChem CID119964891
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Namedimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate
SMILESCNCCCNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C14H20N2O6S/c1-15-5-4-6-16-23(19,20)12-8-10(13(17)21-2)7-11(9-12)14(18)22-3/h7-9,15-16H,4-6H2,1-3H3
InChIKeyTWJAUOXGUDIZQF-UHFFFAOYSA-N
XLogP0.15
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119989930
methyl 4-(4-hydroxybutylsulfamoyl)benzoate
CID 106844012
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
3-(methoxymethyl)-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119964995
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
methyl 3-(2-phenoxyethylsulfamoyl)benzoate
CID 35609145

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate (CID 119964891) is dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate is CNCCCNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is TWJAUOXGUDIZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-15-5-4-6-16-23(19,20)12-8-10(13(17)21-2)7-11(9-12)14(18)22-3/h7-9,15-16H,4-6H2,1-3H3.
What are the key properties of dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 344.39 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 119964891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).