4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane

C17H20N2O3S — CID 102604232

IUPAC4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)N1CCOCC(Cc2cccnc2)C1
InChIInChI=1S/C17H20N2O3S/c20-23(21,17-6-2-1-3-7-17)19-9-10-22-14-16(13-19)11-15-5-4-8-18-12-15/h1-8,12,16H,9-11,13-14H2
InChIKeyYXGQSGAVSWAELA-UHFFFAOYSA-N
MW332.42 g/mol
LogP1.96
Rot. Bonds4

About 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane

4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane (PubChem CID 102604232) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
PubChem CID102604232
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESO=S(=O)(c1ccccc1)N1CCOCC(Cc2cccnc2)C1
InChIInChI=1S/C17H20N2O3S/c20-23(21,17-6-2-1-3-7-17)19-9-10-22-14-16(13-19)11-15-5-4-8-18-12-15/h1-8,12,16H,9-11,13-14H2
InChIKeyYXGQSGAVSWAELA-UHFFFAOYSA-N
XLogP1.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane (CID 102604232) is 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane is O=S(=O)(c1ccccc1)N1CCOCC(Cc2cccnc2)C1.
What is the InChIKey of 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The InChIKey is YXGQSGAVSWAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c20-23(21,17-6-2-1-3-7-17)19-9-10-22-14-16(13-19)11-15-5-4-8-18-12-15/h1-8,12,16H,9-11,13-14H2.
What are the key properties of 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane has a molecular weight of 332.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 102604232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).