4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

C13H18N2O5S — CID 102931122

IUPAC4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(14)4-5-11(12)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyVHPCNBNOXBGFFI-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.77
Rot. Bonds5

About 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid

4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid (PubChem CID 102931122) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
PubChem CID102931122
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(14)4-5-11(12)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyVHPCNBNOXBGFFI-UHFFFAOYSA-N
XLogP0.77
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-ethoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 61436327
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
2-iodo-5-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 103962419
5-methyl-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63329006
4-amino-2-[2-hydroxyethyl(methyl)sulfamoyl]benzoic acid
CID 102930878
5-amino-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 61433419
methyl 2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoate
CID 102920398
2-[ethyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 61434279
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
4-amino-2-[3-(dimethylamino)propyl-methylsulfamoyl]benzoic acid
CID 102931253
methyl 4-amino-2-[cyclobutylmethyl(methyl)sulfamoyl]benzoate
CID 102931206
4-amino-2-[methyl(2-methylsulfanylethyl)sulfamoyl]benzoic acid
CID 102931570

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid (CID 102931122) is 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid is CN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
The InChIKey is VHPCNBNOXBGFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-15(8-10-3-2-6-20-10)21(18,19)12-7-9(14)4-5-11(12)13(16)17/h4-5,7,10H,2-3,6,8,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid?
4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 102931122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).