4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine

C17H26N2O4S — CID 51335671

IUPAC4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-22-16-8-6-15(7-9-16)17-5-3-2-4-10-19(17)24(20,21)18-11-13-23-14-12-18/h6-9,17H,2-5,10-14H2,1H3
InChIKeyAXVZWJQAISVBII-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.19
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine

4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine (PubChem CID 51335671) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
PubChem CID51335671
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H26N2O4S/c1-22-16-8-6-15(7-9-16)17-5-3-2-4-10-19(17)24(20,21)18-11-13-23-14-12-18/h6-9,17H,2-5,10-14H2,1H3
InChIKeyAXVZWJQAISVBII-UHFFFAOYSA-N
XLogP2.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine (CID 51335671) is 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine is COc1ccc(C2CCCCCN2S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine?
The InChIKey is AXVZWJQAISVBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-22-16-8-6-15(7-9-16)17-5-3-2-4-10-19(17)24(20,21)18-11-13-23-14-12-18/h6-9,17H,2-5,10-14H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine?
4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine has a molecular weight of 354.47 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine is sourced from PubChem (CID 51335671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).