3-(3-methoxypropylsulfamoylmethyl)benzoic acid

C12H17NO5S — CID 43362620

IUPAC3-(3-methoxypropylsulfamoylmethyl)benzoic acid
SMILESCOCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-18-7-3-6-13-19(16,17)9-10-4-2-5-11(8-10)12(14)15/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,14,15)
InChIKeyBBRGRCZKACPRMU-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.84
Rot. Bonds8

About 3-(3-methoxypropylsulfamoylmethyl)benzoic acid

3-(3-methoxypropylsulfamoylmethyl)benzoic acid (PubChem CID 43362620) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfamoylmethyl)benzoic acid.

Molecular Properties

Compound Name3-(3-methoxypropylsulfamoylmethyl)benzoic acid
PubChem CID43362620
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-(3-methoxypropylsulfamoylmethyl)benzoic acid
SMILESCOCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-18-7-3-6-13-19(16,17)9-10-4-2-5-11(8-10)12(14)15/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,14,15)
InChIKeyBBRGRCZKACPRMU-UHFFFAOYSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
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-(methylamino)propylsulfamoylmethyl]benzoic acid
CID 61403731
3-(3-hydroxypropylsulfamoylmethyl)benzoic acid
CID 43499122
3-(2-methylsulfanylethylsulfamoylmethyl)benzoic acid
CID 43525945
3-[(2-methoxy-2-oxoethyl)sulfamoylmethyl]benzoic acid
CID 43362438
N-(4-methoxybutyl)-1-(3-methylphenyl)methanesulfonamide
CID 110418031
3-[(2-methoxyethylsulfamoylamino)methyl]benzoic acid
CID 114814467
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
3-(benzylsulfamoylmethyl)benzoic acid
CID 43362532
3-(2-pyrrol-1-ylethylsulfamoylmethyl)benzoic acid
CID 106390646
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoylmethyl]benzoic acid
CID 107848248
1-[4-(hydroxymethyl)phenyl]-N-(5-methoxypentyl)methanesulfonamide
CID 106002081

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfamoylmethyl)benzoic acid?
The IUPAC name of 3-(3-methoxypropylsulfamoylmethyl)benzoic acid (CID 43362620) is 3-(3-methoxypropylsulfamoylmethyl)benzoic acid.
What is the SMILES notation for 3-(3-methoxypropylsulfamoylmethyl)benzoic acid?
The canonical SMILES for 3-(3-methoxypropylsulfamoylmethyl)benzoic acid is COCCCNS(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-methoxypropylsulfamoylmethyl)benzoic acid?
The InChIKey is BBRGRCZKACPRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-18-7-3-6-13-19(16,17)9-10-4-2-5-11(8-10)12(14)15/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,14,15).
What are the key properties of 3-(3-methoxypropylsulfamoylmethyl)benzoic acid?
3-(3-methoxypropylsulfamoylmethyl)benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfamoylmethyl)benzoic acid is sourced from PubChem (CID 43362620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).