methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate

C12H18N2O4S — CID 103144701

IUPACmethyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C)c(N)cc1C
InChIInChI=1S/C12H18N2O4S/c1-8-7-11(9(2)6-10(8)13)14-19(16,17)5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyHILDLKKQXJVFAM-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.19
Rot. Bonds5

About methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate

methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate (PubChem CID 103144701) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
PubChem CID103144701
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)Nc1cc(C)c(N)cc1C
InChIInChI=1S/C12H18N2O4S/c1-8-7-11(9(2)6-10(8)13)14-19(16,17)5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3
InChIKeyHILDLKKQXJVFAM-UHFFFAOYSA-N
XLogP1.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.19
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

ethyl 3-[(2-amino-4,5-dimethylphenyl)sulfamoyl]propanoate
CID 62099108
methyl 3-[(5-bromo-2-methylphenyl)sulfamoyl]propanoate
CID 61061576
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743
methyl 3-[(5-amino-4-methyl-2-pyridinyl)sulfamoyl]propanoate
CID 54952595
methyl 3-[(2-aminophenyl)sulfamoyl]propanoate
CID 54952280
N-(4-amino-2,5-dimethylphenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103520904
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491
methyl 3-[(2-bromophenyl)sulfamoyl]propanoate
CID 60675405
N-(5-amino-2,4-dimethylphenyl)-2-ethoxyethanesulfonamide
CID 104757246
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
methyl 4-[(2-amino-4-bromo-6-methylphenyl)sulfamoyl]butanoate
CID 61457360

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate (CID 103144701) is methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)Nc1cc(C)c(N)cc1C.
What is the InChIKey of methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate?
The InChIKey is HILDLKKQXJVFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-7-11(9(2)6-10(8)13)14-19(16,17)5-4-12(15)18-3/h6-7,14H,4-5,13H2,1-3H3.
What are the key properties of methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate?
methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate has a molecular weight of 286.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 103144701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).