ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate

C12H18N2O4S2 — CID 43618245

IUPACethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(C)C)cc1N
InChIInChI=1S/C12H18N2O4S2/c1-4-18-12(15)8-19-11-6-5-9(7-10(11)13)20(16,17)14(2)3/h5-7H,4,8,13H2,1-3H3
InChIKeyVEEMOPCECVUPQY-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.17
Rot. Bonds6

About ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate

ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate (PubChem CID 43618245) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
PubChem CID43618245
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(S(=O)(=O)N(C)C)cc1N
InChIInChI=1S/C12H18N2O4S2/c1-4-18-12(15)8-19-11-6-5-9(7-10(11)13)20(16,17)14(2)3/h5-7H,4,8,13H2,1-3H3
InChIKeyVEEMOPCECVUPQY-UHFFFAOYSA-N
XLogP1.17
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
3-amino-N,N-dimethyl-4-(4-methylphenyl)sulfanylbenzenesulfonamide
CID 43341153
ethyl 2-[2-[2-(dimethylamino)-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286924
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
CID 66078116
3-amino-4-(2-ethoxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 43341134
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
3-[2-amino-4-(dimethylsulfamoyl)anilino]-2,2-dimethylpropanamide
CID 106275246
ethyl 2-[5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 121429504

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate (CID 43618245) is ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(S(=O)(=O)N(C)C)cc1N.
What is the InChIKey of ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate?
The InChIKey is VEEMOPCECVUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-4-18-12(15)8-19-11-6-5-9(7-10(11)13)20(16,17)14(2)3/h5-7H,4,8,13H2,1-3H3.
What are the key properties of ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate?
ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate has a molecular weight of 318.42 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-4-(dimethylsulfamoyl)phenyl]sulfanylacetate is sourced from PubChem (CID 43618245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).