methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate

C12H17N3O5S — CID 102930965

IUPACmethyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCNC(C)=O
InChIInChI=1S/C12H17N3O5S/c1-8(16)14-5-6-15-21(18,19)11-7-9(13)3-4-10(11)12(17)20-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyHRMYBUHGUXVPEK-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.53
Rot. Bonds6

About methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate

methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate (PubChem CID 102930965) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
PubChem CID102930965
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCNC(C)=O
InChIInChI=1S/C12H17N3O5S/c1-8(16)14-5-6-15-21(18,19)11-7-9(13)3-4-10(11)12(17)20-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyHRMYBUHGUXVPEK-UHFFFAOYSA-N
XLogP-0.53
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(3-ethoxypropylsulfamoyl)benzoate
CID 102930814
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
methyl 5-amino-2-(propylsulfamoyl)benzoate
CID 113402800
methyl 4-amino-2-(4-methylpentan-2-ylsulfamoyl)benzoate
CID 102930924
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-(3,3-dimethylbutan-2-ylsulfamoyl)benzoate
CID 102931597
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
CID 102931236

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate?
The IUPAC name of methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate (CID 102930965) is methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate.
What is the SMILES notation for methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate?
The canonical SMILES for methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCCNC(C)=O.
What is the InChIKey of methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate?
The InChIKey is HRMYBUHGUXVPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8(16)14-5-6-15-21(18,19)11-7-9(13)3-4-10(11)12(17)20-2/h3-4,7,15H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate?
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate has a molecular weight of 315.35 g/mol, XLogP of -0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate is sourced from PubChem (CID 102930965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).