methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate

C13H18N2O5S — CID 102931236

IUPACmethyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCC(O)C1CC1
InChIInChI=1S/C13H18N2O5S/c1-20-13(17)10-5-4-9(14)6-12(10)21(18,19)15-7-11(16)8-2-3-8/h4-6,8,11,15-16H,2-3,7,14H2,1H3
InChIKeyVVUVFMSWCPHQLX-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.10
Rot. Bonds6

About methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate

methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate (PubChem CID 102931236) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
PubChem CID102931236
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCC(O)C1CC1
InChIInChI=1S/C13H18N2O5S/c1-20-13(17)10-5-4-9(14)6-12(10)21(18,19)15-7-11(16)8-2-3-8/h4-6,8,11,15-16H,2-3,7,14H2,1H3
InChIKeyVVUVFMSWCPHQLX-UHFFFAOYSA-N
XLogP0.10
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-methoxybenzenesulfonamide
CID 63294130
5-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-fluorobenzenesulfonamide
CID 63294397
5-amino-2-bromo-N-(2-cyclopropyl-2-hydroxyethyl)benzenesulfonamide
CID 65206649
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
4-amino-N-(2-cyclopropyl-2-hydroxyethyl)-2-fluorobenzenesulfonamide
CID 63294173
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate (CID 102931236) is methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCC(O)C1CC1.
What is the InChIKey of methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate?
The InChIKey is VVUVFMSWCPHQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-13(17)10-5-4-9(14)6-12(10)21(18,19)15-7-11(16)8-2-3-8/h4-6,8,11,15-16H,2-3,7,14H2,1H3.
What are the key properties of methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate?
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate has a molecular weight of 314.36 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).