3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid

C10H14N2O6S2 — CID 60859947

IUPAC3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid
SMILESNS(=O)(=O)c1cccc(CNS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H14N2O6S2/c11-20(17,18)9-3-1-2-8(6-9)7-12-19(15,16)5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)(H2,11,17,18)
InChIKeyXEZVLGNCOHPXMV-UHFFFAOYSA-N
MW322.36 g/mol
LogP-0.77
Rot. Bonds7

About 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid

3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid (PubChem CID 60859947) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid
PubChem CID60859947
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid
SMILESNS(=O)(=O)c1cccc(CNS(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H14N2O6S2/c11-20(17,18)9-3-1-2-8(6-9)7-12-19(15,16)5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)(H2,11,17,18)
InChIKeyXEZVLGNCOHPXMV-UHFFFAOYSA-N
XLogP-0.77
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
3-[(2-methoxyethylsulfonylamino)methyl]benzenesulfonamide
CID 55014687
4-[(3-aminophenyl)methylsulfamoyl]butanoic acid
CID 54951855
2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
CID 104569122
1-phenyl-3-[(3-sulfamoylphenyl)methyl]urea
CID 51970987
3-[(3-chloro-4-fluorophenyl)methylsulfamoyl]propanoic acid
CID 62538911
4-hydroxy-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 79192761
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)propanoic acid
CID 28514143
3-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]benzenesulfonamide
CID 64592159
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
2-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 61265020
3-[[2-(4-methylphenyl)ethenylsulfonylamino]methyl]benzenesulfonamide
CID 55906600

Frequently Asked Questions

What is the IUPAC name of 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid (CID 60859947) is 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid is NS(=O)(=O)c1cccc(CNS(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid?
The InChIKey is XEZVLGNCOHPXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c11-20(17,18)9-3-1-2-8(6-9)7-12-19(15,16)5-4-10(13)14/h1-3,6,12H,4-5,7H2,(H,13,14)(H2,11,17,18).
What are the key properties of 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid?
3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid has a molecular weight of 322.36 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-sulfamoylphenyl)methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60859947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).