(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane

C15H22N2O4S — CID 97419680

IUPAC(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cccnc3)C2)C1
InChIInChI=1S/C15H22N2O4S/c1-2-20-13-9-15(21-11-13)6-4-8-17(12-15)22(18,19)14-5-3-7-16-10-14/h3,5,7,10,13H,2,4,6,8-9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyIFJXRAVFWIXXRS-ZFWWWQNUSA-N
MW326.42 g/mol
LogP1.43
Rot. Bonds4

About (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419680) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419680
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cccnc3)C2)C1
InChIInChI=1S/C15H22N2O4S/c1-2-20-13-9-15(21-11-13)6-4-8-17(12-15)22(18,19)14-5-3-7-16-10-14/h3,5,7,10,13H,2,4,6,8-9,11-12H2,1H3/t13-,15-/m0/s1
InChIKeyIFJXRAVFWIXXRS-ZFWWWQNUSA-N
XLogP1.43
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane (CID 97419680) is (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane is CCO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cccnc3)C2)C1.
What is the InChIKey of (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is IFJXRAVFWIXXRS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-2-20-13-9-15(21-11-13)6-4-8-17(12-15)22(18,19)14-5-3-7-16-10-14/h3,5,7,10,13H,2,4,6,8-9,11-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 326.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethoxy-9-pyridin-3-ylsulfonyl-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).