methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate

C13H18N2O4S2 — CID 102931705

IUPACmethyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C13H18N2O4S2/c1-9-8-15(5-6-20-9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyGLKBDRXFUDTLPP-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.18
Rot. Bonds3

About methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate

methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate (PubChem CID 102931705) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
PubChem CID102931705
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Namemethyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)N1CCSC(C)C1
InChIInChI=1S/C13H18N2O4S2/c1-9-8-15(5-6-20-9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyGLKBDRXFUDTLPP-UHFFFAOYSA-N
XLogP1.18
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.18
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

methyl 4-amino-2-morpholin-4-ylsulfonylbenzoate
CID 102930731
methyl 4-amino-2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoate
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methyl 4-amino-2-(1,4-oxazepan-4-ylsulfonyl)benzoate
CID 102931216
methyl 5-[(2S)-2-methylthiomorpholin-4-yl]sulfonylfuran-2-carboxylate
CID 95284121
methyl 5-amino-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylbenzoate
CID 107213225
methyl 4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoate
CID 106773732
methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
CID 103698292
4-amino-2-thiomorpholin-4-ylsulfonylbenzoic acid
CID 102930859
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 4-amino-2-[methyl(pentan-2-yl)sulfamoyl]benzoate
CID 102930981
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate (CID 102931705) is methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)N1CCSC(C)C1.
What is the InChIKey of methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate?
The InChIKey is GLKBDRXFUDTLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-9-8-15(5-6-20-9)21(17,18)12-7-10(14)3-4-11(12)13(16)19-2/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate?
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate has a molecular weight of 330.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 102931705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).