4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine

C16H24N2O5S2 — CID 1456413

IUPAC4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1
InChIInChI=1S/C16H24N2O5S2/c19-24(20,17-8-3-1-2-4-9-17)15-6-5-7-16(14-15)25(21,22)18-10-12-23-13-11-18/h5-7,14H,1-4,8-13H2
InChIKeyJQUCOCLSNXBUEX-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.27
Rot. Bonds4

About 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine

4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine (PubChem CID 1456413) has the molecular formula C16H24N2O5S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine
PubChem CID1456413
Molecular FormulaC16H24N2O5S2
Molecular Weight388.51 g/mol
Exact Mass388.11
IUPAC Name4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1
InChIInChI=1S/C16H24N2O5S2/c19-24(20,17-8-3-1-2-4-9-17)15-6-5-7-16(14-15)25(21,22)18-10-12-23-13-11-18/h5-7,14H,1-4,8-13H2
InChIKeyJQUCOCLSNXBUEX-UHFFFAOYSA-N
XLogP1.27
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine (CID 1456413) is 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine is O=S(=O)(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCCCC1.
What is the InChIKey of 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine?
The InChIKey is JQUCOCLSNXBUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S2/c19-24(20,17-8-3-1-2-4-9-17)15-6-5-7-16(14-15)25(21,22)18-10-12-23-13-11-18/h5-7,14H,1-4,8-13H2.
What are the key properties of 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine?
4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine has a molecular weight of 388.51 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azepan-1-ylsulfonyl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 1456413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).