2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid

C12H17NO5S — CID 55140299

IUPAC2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-13(8-5-9-18-2)19(16,17)11-7-4-3-6-10(11)12(14)15/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,15)
InChIKeyKUBVDBXBEGKAIS-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.04
Rot. Bonds7

About 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid

2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 55140299) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
PubChem CID55140299
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-13(8-5-9-18-2)19(16,17)11-7-4-3-6-10(11)12(14)15/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,15)
InChIKeyKUBVDBXBEGKAIS-UHFFFAOYSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
2-hydroxy-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 81246026
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
2-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzoic acid
CID 81059803
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
2-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263319
N-(3-methoxypropyl)-N-methyl-2-(methylamino)benzenesulfonamide
CID 63009663
2-[methoxy(methyl)sulfamoyl]benzoic acid
CID 13140209
2-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62986078
2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
2-[2-(3-methoxypropylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 61486233

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid (CID 55140299) is 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid is COCCCN(C)S(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is KUBVDBXBEGKAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-13(8-5-9-18-2)19(16,17)11-7-4-3-6-10(11)12(14)15/h3-4,6-7H,5,8-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 55140299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).