methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate

C12H22N2O5S — CID 115672152

IUPACmethyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-18-12(15)11-10-19-9-8-14(11)20(16,17)13-6-4-2-3-5-7-13/h11H,2-10H2,1H3
InChIKeyDWCTUYJPNGUTBR-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.02
Rot. Bonds3

About methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate

methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate (PubChem CID 115672152) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate
PubChem CID115672152
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Namemethyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-18-12(15)11-10-19-9-8-14(11)20(16,17)13-6-4-2-3-5-7-13/h11H,2-10H2,1H3
InChIKeyDWCTUYJPNGUTBR-UHFFFAOYSA-N
XLogP-0.02
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylmorpholine-3-carboxylate
CID 115672140
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971403
2-(3-methoxycarbonylmorpholin-4-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103343407
methyl 4-(2,2,2-trifluoroethylsulfamoyl)morpholine-3-carboxylate
CID 114811644
(3S)-4-(azepan-1-ylsulfonyl)-3-ethylmorpholine
CID 70727495
methyl 1-(4-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 43423409
methyl 1-(4-oxopiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 22615687
ethane;methyl 4-methylmorpholine-3-carboxylate
CID 144576536
methyl 4-(5-methylthiophen-2-yl)sulfonylmorpholine-3-carboxylate
CID 115672123
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
methyl 4-(5-bromo-2-methylphenyl)sulfonylmorpholine-3-carboxylate
CID 115672139

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate (CID 115672152) is methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate is COC(=O)C1COCCN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate?
The InChIKey is DWCTUYJPNGUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-18-12(15)11-10-19-9-8-14(11)20(16,17)13-6-4-2-3-5-7-13/h11H,2-10H2,1H3.
What are the key properties of methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate?
methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate has a molecular weight of 306.38 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate is sourced from PubChem (CID 115672152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).