3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid

C12H18N2O4S — CID 61403731

IUPAC3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
SMILESCNCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-13-6-3-7-14-19(17,18)9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyKUXCFNFPNYHKOI-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.41
Rot. Bonds8

About 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid

3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid (PubChem CID 61403731) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
PubChem CID61403731
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid
SMILESCNCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H18N2O4S/c1-13-6-3-7-14-19(17,18)9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyKUXCFNFPNYHKOI-UHFFFAOYSA-N
XLogP0.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(3-methoxypropylsulfamoylmethyl)benzoic acid
CID 43362620
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
1-(3-fluorophenyl)-N-[3-(methylamino)propyl]methanesulfonamide;hydrochloride
CID 119964790
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
3-[(1-methylcyclopentyl)sulfamoylmethyl]benzoic acid
CID 61365990
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
3-[2-[(2-methylphenyl)methylsulfonylamino]ethyl]benzoic acid
CID 166224462

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid (CID 61403731) is 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid is CNCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid?
The InChIKey is KUXCFNFPNYHKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-13-6-3-7-14-19(17,18)9-10-4-2-5-11(8-10)12(15)16/h2,4-5,8,13-14H,3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid?
3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 61403731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).