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

C12H18N2O5S — CID 102931220

IUPAC4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)20(17,18)11-8-9(13)4-5-10(11)12(15)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16)
InChIKeyOWXPOUAOJKUYHV-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.62
Rot. Bonds7

About 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid

4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid (PubChem CID 102931220) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
PubChem CID102931220
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
SMILESCOCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)20(17,18)11-8-9(13)4-5-10(11)12(15)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16)
InChIKeyOWXPOUAOJKUYHV-UHFFFAOYSA-N
XLogP0.62
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 55140299
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
4-amino-2-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 102931062
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570
4-amino-2-chloro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62985193
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
methyl 4-amino-2-[methyl(pent-4-enyl)sulfamoyl]benzoate
CID 102931695
4-amino-2-[furan-2-ylmethyl(methyl)sulfamoyl]benzoic acid
CID 102930942
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
4-amino-2-[butyl(2-hydroxyethyl)sulfamoyl]benzoic acid
CID 102931046

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid (CID 102931220) is 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid is COCCCN(C)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is OWXPOUAOJKUYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-14(6-3-7-19-2)20(17,18)11-8-9(13)4-5-10(11)12(15)16/h4-5,8H,3,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid?
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).