ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate

C13H18N2O4S2 — CID 61116708

IUPACethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O4S2/c1-2-19-13(16)12-9-20-7-6-15(12)21(17,18)11-5-3-4-10(14)8-11/h3-5,8,12H,2,6-7,9,14H2,1H3
InChIKeyMAQACDOOGPCQAH-UHFFFAOYSA-N
MW330.43 g/mol
LogP0.94
Rot. Bonds4

About ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate

ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 61116708) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID61116708
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Nameethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O4S2/c1-2-19-13(16)12-9-20-7-6-15(12)21(17,18)11-5-3-4-10(14)8-11/h3-5,8,12H,2,6-7,9,14H2,1H3
InChIKeyMAQACDOOGPCQAH-UHFFFAOYSA-N
XLogP0.94
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.94
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

3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
ethyl (3S)-4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine-3-carboxylate
CID 52509437
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
CID 55559347
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
ethyl 4-[3-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146556
4-(3-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979824
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 63322451
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
ethyl 4-[2-chloro-5-(dimethylsulfamoyl)benzoyl]thiomorpholine-3-carboxylate
CID 18146581

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate (CID 61116708) is ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1S(=O)(=O)c1cccc(N)c1.
What is the InChIKey of ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is MAQACDOOGPCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-2-19-13(16)12-9-20-7-6-15(12)21(17,18)11-5-3-4-10(14)8-11/h3-5,8,12H,2,6-7,9,14H2,1H3.
What are the key properties of ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate?
ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 61116708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).