methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate

C12H17N3O5S — CID 102931018

IUPACmethyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C12H17N3O5S/c1-20-12(17)9-5-4-8(13)7-10(9)21(18,19)15-6-2-3-11(14)16/h4-5,7,15H,2-3,6,13H2,1H3,(H2,14,16)
InChIKeyRWIVHXLQUGUYTG-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.40
Rot. Bonds7

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

methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate (PubChem CID 102931018) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
PubChem CID102931018
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Namemethyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCCCC(N)=O
InChIInChI=1S/C12H17N3O5S/c1-20-12(17)9-5-4-8(13)7-10(9)21(18,19)15-6-2-3-11(14)16/h4-5,7,15H,2-3,6,13H2,1H3,(H2,14,16)
InChIKeyRWIVHXLQUGUYTG-UHFFFAOYSA-N
XLogP-0.40
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.40
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

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CID 102930876
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methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
4-[(5-amino-2-methylphenyl)sulfonylamino]butanamide
CID 60864084
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
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5-[(5-amino-2-ethylphenyl)sulfonylamino]pentanamide
CID 106233687
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-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoate
CID 102931236

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate (CID 102931018) is methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCCCC(N)=O.
What is the InChIKey of methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate?
The InChIKey is RWIVHXLQUGUYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-20-12(17)9-5-4-8(13)7-10(9)21(18,19)15-6-2-3-11(14)16/h4-5,7,15H,2-3,6,13H2,1H3,(H2,14,16).
What are the key properties of methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate?
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate has a molecular weight of 315.35 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate is sourced from PubChem (CID 102931018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).