ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate

C12H17ClN2O4S — CID 114379371

IUPACethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C12H17ClN2O4S/c1-4-19-12(16)7-15(3)20(17,18)11-6-9(13)5-10(14)8(11)2/h5-6H,4,7,14H2,1-3H3
InChIKeyGQDUZUUEWMIWEO-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.41
Rot. Bonds5

About ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate

ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate (PubChem CID 114379371) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
PubChem CID114379371
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Nameethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C12H17ClN2O4S/c1-4-19-12(16)7-15(3)20(17,18)11-6-9(13)5-10(14)8(11)2/h5-6H,4,7,14H2,1-3H3
InChIKeyGQDUZUUEWMIWEO-UHFFFAOYSA-N
XLogP1.41
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetamide
CID 114378855
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201
ethyl 2-[(3-amino-2,5,6-trimethylphenyl)sulfonyl-methylamino]acetate
CID 106504662
methyl 2-[(3-amino-5-bromo-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114378745
ethyl 2-[(5-amino-2,3-difluorophenyl)sulfonyl-methylamino]acetate
CID 65020877
2-[(3-amino-2-bromo-5-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 62955656
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
4-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805395
3-amino-5-chloro-N-cyclobutyl-N,2-dimethylbenzenesulfonamide
CID 114380287
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380323
ethyl 2-[(2-amino-3,6-dimethylphenyl)sulfonyl-methylamino]acetate
CID 103171371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate (CID 114379371) is ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate is CCOC(=O)CN(C)S(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate?
The InChIKey is GQDUZUUEWMIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-4-19-12(16)7-15(3)20(17,18)11-6-9(13)5-10(14)8(11)2/h5-6H,4,7,14H2,1-3H3.
What are the key properties of ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate?
ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate has a molecular weight of 320.80 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 114379371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).