methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate

C13H16BrNO5S — CID 115672139

IUPACmethyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO5S/c1-9-3-4-10(14)7-12(9)21(17,18)15-5-6-20-8-11(15)13(16)19-2/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeySKUNPSRZAIZOEO-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.32
Rot. Bonds3

About methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate

methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate (PubChem CID 115672139) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate
PubChem CID115672139
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Namemethyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1S(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H16BrNO5S/c1-9-3-4-10(14)7-12(9)21(17,18)15-5-6-20-8-11(15)13(16)19-2/h3-4,7,11H,5-6,8H2,1-2H3
InChIKeySKUNPSRZAIZOEO-UHFFFAOYSA-N
XLogP1.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,5-dichlorothiophen-3-yl)sulfonylmorpholine-3-carboxylate
CID 115672109
methyl 4-(5-methylthiophen-2-yl)sulfonylmorpholine-3-carboxylate
CID 115672123
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate
CID 115672152
[4-(5-bromo-2-methylphenyl)sulfonyl-5-methylmorpholin-2-yl]methanol
CID 81219098
1-(5-bromo-2-methylphenyl)sulfonyl-2-methylpiperidine
CID 2873404
methyl 4-(2,2,2-trifluoroethylsulfamoyl)morpholine-3-carboxylate
CID 114811644

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate?
The IUPAC name of methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate (CID 115672139) is methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate?
The canonical SMILES for methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate is COC(=O)C1COCCN1S(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate?
The InChIKey is SKUNPSRZAIZOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-9-3-4-10(14)7-12(9)21(17,18)15-5-6-20-8-11(15)13(16)19-2/h3-4,7,11H,5-6,8H2,1-2H3.
What are the key properties of methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate?
methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate has a molecular weight of 378.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate is sourced from PubChem (CID 115672139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).