methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate

C12H14BrNO5S — CID 78927097

IUPACmethyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C12H14BrNO5S/c1-18-12(15)11-8-14(5-6-19-11)20(16,17)10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3
InChIKeyKXCXPCAAFBLPKX-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.01
Rot. Bonds3

About methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate

methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate (PubChem CID 78927097) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
PubChem CID78927097
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Namemethyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)c2cccc(Br)c2)CCO1
InChIInChI=1S/C12H14BrNO5S/c1-18-12(15)11-8-14(5-6-19-11)20(16,17)10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3
InChIKeyKXCXPCAAFBLPKX-UHFFFAOYSA-N
XLogP1.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 4-(3-amino-4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533508
methyl 4-(3-chloro-4-fluorophenyl)sulfonylmorpholine-2-carboxylate
CID 78926104
methyl 4-(2-amino-6-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 115533480
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 2-[4-(3-methylphenyl)sulfonylmorpholin-2-yl]acetate
CID 79764305
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 2-[4-(benzenesulfonyl)morpholin-2-yl]acetate
CID 79771144

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate?
The IUPAC name of methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate (CID 78927097) is methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)c2cccc(Br)c2)CCO1.
What is the InChIKey of methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate?
The InChIKey is KXCXPCAAFBLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-18-12(15)11-8-14(5-6-19-11)20(16,17)10-4-2-3-9(13)7-10/h2-4,7,11H,5-6,8H2,1H3.
What are the key properties of methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate?
methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate has a molecular weight of 364.22 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromophenyl)sulfonylmorpholine-2-carboxylate is sourced from PubChem (CID 78927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).