3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid

C11H16N2O5S — CID 102694397

IUPAC3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
SMILESCOC(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O5S/c1-7(18-2)6-13-19(16,17)10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6,12H2,1-2H3,(H,14,15)
InChIKeyXDTFBUKPBGZMLO-UHFFFAOYSA-N
MW288.32 g/mol
LogP0.28
Rot. Bonds6

About 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid

3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid (PubChem CID 102694397) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
PubChem CID102694397
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid
SMILESCOC(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H16N2O5S/c1-7(18-2)6-13-19(16,17)10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6,12H2,1-2H3,(H,14,15)
InChIKeyXDTFBUKPBGZMLO-UHFFFAOYSA-N
XLogP0.28
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2,2-difluoroethylsulfamoyl)benzoic acid
CID 113303512
3-amino-4-[(2-methoxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 104758551
3-amino-4-(4-methoxybutylsulfamoyl)benzoic acid
CID 81470981
2-amino-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102694330
4-[[(2S)-2-methoxypropyl]sulfamoyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 136588698
3-amino-4-[[(2R)-2-hydroxypropyl]sulfamoyl]benzamide
CID 107213320
methyl 3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoate
CID 63983735
3-amino-4-(1-ethoxypropan-2-ylsulfamoyl)benzoic acid
CID 81471128
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
3-amino-4-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzamide
CID 81471363
3-amino-4-[(3-hydroxy-2,3-dimethylbutan-2-yl)sulfamoyl]benzoic acid
CID 106181236
3-(2,2-dimethoxyethylsulfamoyl)-4-ethylbenzoic acid
CID 79538518

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid?
The IUPAC name of 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid (CID 102694397) is 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid?
The canonical SMILES for 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid is COC(C)CNS(=O)(=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid?
The InChIKey is XDTFBUKPBGZMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7(18-2)6-13-19(16,17)10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6,12H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid?
3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid has a molecular weight of 288.32 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methoxypropylsulfamoyl)benzoic acid is sourced from PubChem (CID 102694397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).