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Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate

C21H24N2O8S — CID 168646738

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACdimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)C=CC=C1
InChIInChI=1S/C21H24N2O8S/c1-28-18-8-7-15(32(26,27)22-10-12-31-13-11-22)14-17(18)23-9-5-4-6-16(20(24)29-2)19(23)21(25)30-3/h4-9,14H,10-13H2,1-3H3
InChIKeyDYXXSUPFUFHBKF-UHFFFAOYSA-N
MW464.50 g/mol
LogP1.21
Rot. Bonds6

About Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate

Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168646738) has the molecular formula C21H24N2O8S and a molecular weight of 464.50 g/mol. Its IUPAC name is dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound NameDimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
PubChem CID168646738
Molecular FormulaC21H24N2O8S
Molecular Weight464.50 g/mol
Exact Mass464.13
IUPAC Namedimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)C=CC=C1
InChIInChI=1S/C21H24N2O8S/c1-28-18-8-7-15(32(26,27)22-10-12-31-13-11-22)14-17(18)23-9-5-4-6-16(20(24)29-2)19(23)21(25)30-3/h4-9,14H,10-13H2,1-3H3
InChIKeyDYXXSUPFUFHBKF-UHFFFAOYSA-N
XLogP1.21
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate (CID 168646738) is dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)C=CC=C1.
What is the InChIKey of Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is DYXXSUPFUFHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S/c1-28-18-8-7-15(32(26,27)22-10-12-31-13-11-22)14-17(18)23-9-5-4-6-16(20(24)29-2)19(23)21(25)30-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate?
Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 464.50 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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