[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

C23H34N2O7S — CID 55318389

IUPAC[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C23H34N2O7S/c1-16-14-24(15-17(2)31-16)22(26)18(3)32-23(27)20-13-19(9-10-21(20)30-4)33(28,29)25-11-7-5-6-8-12-25/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3
InChIKeyGCYZKDCDLJUSCE-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.44
Rot. Bonds6

About [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (PubChem CID 55318389) has the molecular formula C23H34N2O7S and a molecular weight of 482.60 g/mol. Its IUPAC name is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
PubChem CID55318389
Molecular FormulaC23H34N2O7S
Molecular Weight482.60 g/mol
Exact Mass482.21
IUPAC Name[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C23H34N2O7S/c1-16-14-24(15-17(2)31-16)22(26)18(3)32-23(27)20-13-19(9-10-21(20)30-4)33(28,29)25-11-7-5-6-8-12-25/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3
InChIKeyGCYZKDCDLJUSCE-UHFFFAOYSA-N
XLogP2.44
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate with MolForge

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Related Compounds

[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 55316125
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 42901625
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476429
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 26476427
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-methoxybenzoate
CID 2361227
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 55310477
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 55373823
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533468

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The IUPAC name of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate (CID 55318389) is [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate.
What is the SMILES notation for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The canonical SMILES for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OC(C)C(=O)N1CC(C)OC(C)C1.
What is the InChIKey of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
The InChIKey is GCYZKDCDLJUSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7S/c1-16-14-24(15-17(2)31-16)22(26)18(3)32-23(27)20-13-19(9-10-21(20)30-4)33(28,29)25-11-7-5-6-8-12-25/h9-10,13,16-18H,5-8,11-12,14-15H2,1-4H3.
What are the key properties of [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate?
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate has a molecular weight of 482.60 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate is sourced from PubChem (CID 55318389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).