ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate

C12H17ClN2O4S — CID 104667743

IUPACethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H17ClN2O4S/c1-3-19-12(16)4-5-20(17,18)15-11-7-9(13)10(14)6-8(11)2/h6-7,15H,3-5,14H2,1-2H3
InChIKeyWNNLBCIZRVYRGO-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.93
Rot. Bonds6

About ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate

ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate (PubChem CID 104667743) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
PubChem CID104667743
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Nameethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1cc(Cl)c(N)cc1C
InChIInChI=1S/C12H17ClN2O4S/c1-3-19-12(16)4-5-20(17,18)15-11-7-9(13)10(14)6-8(11)2/h6-7,15H,3-5,14H2,1-2H3
InChIKeyWNNLBCIZRVYRGO-UHFFFAOYSA-N
XLogP1.93
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.93
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-[(4-amino-2,5-dimethylphenyl)sulfamoyl]propanoate
CID 103144701
N-(4-amino-5-chloro-2-methylphenyl)-2-methoxyethanesulfonamide
CID 113438985
ethyl 3-[(4-chloro-2-iodophenyl)sulfamoyl]propanoate
CID 103764005
ethyl 3-[(5-amino-2-bromo-4-fluorophenyl)sulfamoyl]propanoate
CID 91571495
1-amino-2-chloro-5-methyl-4-(sulfamoylamino)benzene
CID 114958746
ethyl 3-[(3-amino-4-ethylphenyl)sulfamoyl]propanoate
CID 61459123
ethyl 3-[(3-amino-2,6-dimethylphenyl)sulfamoyl]propanoate
CID 61459319
ethyl 3-[(4-aminophenyl)sulfamoyl]propanoate
CID 54951727
4-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3-hydroxybenzoic acid
CID 61459053
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
methyl 3-[(5-amino-2-chlorophenyl)sulfamoyl]propanoate
CID 54952491

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate (CID 104667743) is ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1cc(Cl)c(N)cc1C.
What is the InChIKey of ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate?
The InChIKey is WNNLBCIZRVYRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-3-19-12(16)4-5-20(17,18)15-11-7-9(13)10(14)6-8(11)2/h6-7,15H,3-5,14H2,1-2H3.
What are the key properties of ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate?
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate has a molecular weight of 320.80 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate is sourced from PubChem (CID 104667743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).