methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

C13H17NO4S2 — CID 54857195

IUPACmethyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3
InChIKeyGLKMHMHIDVQROJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.27
Rot. Bonds3

About methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate

methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (PubChem CID 54857195) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
PubChem CID54857195
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Namemethyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
SMILESCOC(=O)C1CSCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3
InChIKeyGLKMHMHIDVQROJ-UHFFFAOYSA-N
XLogP1.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2S)-3-methyl-2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]pentanoate
CID 135196630
methyl 4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 68723865
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (4S)-3-(benzenesulfonyl)-1,3-thiazolidine-4-carboxylate
CID 7997286
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
benzyl 2-[[(3R)-4-(4-methylphenyl)sulfonylthiomorpholine-3-carbonyl]amino]-3-phenylpropanoate
CID 69414241
[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 98754010
4-(4-acetylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979783
4-(4-methoxy-3-methylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78979746
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
ethyl 4-(3-aminophenyl)sulfonylthiomorpholine-3-carboxylate
CID 61116708

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate (CID 54857195) is methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is COC(=O)C1CSCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
The InChIKey is GLKMHMHIDVQROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-10-3-5-11(6-4-10)20(16,17)14-7-8-19-9-12(14)13(15)18-2/h3-6,12H,7-9H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate?
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate is sourced from PubChem (CID 54857195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).