9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane

C19H29NO5S — CID 91918129

IUPAC9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
SMILESCOCCOC1CCOC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H29NO5S/c1-23-13-14-24-18-7-12-25-19(15-18)8-10-20(11-9-19)26(21,22)16-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyUABIAAPRPIIZQW-UHFFFAOYSA-N
MW383.51 g/mol
LogP2.19
Rot. Bonds7

About 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane

9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91918129) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91918129
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
SMILESCOCCOC1CCOC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)C1
InChIInChI=1S/C19H29NO5S/c1-23-13-14-24-18-7-12-25-19(15-18)8-10-20(11-9-19)26(21,22)16-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3
InChIKeyUABIAAPRPIIZQW-UHFFFAOYSA-N
XLogP2.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Ethylsulfonyl)-2-(3-phenylpropyl)morpholine
CID 45186708
4-(Isopropylsulfonyl)-2-(2-phenylethyl)morpholine
CID 45198706
9-(4-Fluorobenzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 91907683
4-(Cyclopropylmethoxy)-9-(4-fluorobenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907702
9-(4-Fluorophenyl)sulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918122
1-[(2-Fluorophenyl)methanesulfonyl]-4-(2-methoxyethoxy)piperidine
CID 91918301
4-(2-Ethoxyethoxy)-1-[(2-fluorophenyl)methylsulfonyl]piperidine
CID 91918346
3-Ethoxy-8-(3-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 118741140
4-(Benzylsulfonyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 71801636
(E)-4-(styrylsulfonyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 71801637
9-(Benzenesulfonyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane
CID 91907682
4-Methoxy-9-(2-methylbenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907689

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane (CID 91918129) is 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane is COCCOC1CCOC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)C1.
What is the InChIKey of 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is UABIAAPRPIIZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-23-13-14-24-18-7-12-25-19(15-18)8-10-20(11-9-19)26(21,22)16-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3.
What are the key properties of 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane?
9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 383.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91918129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).