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

C20H29NO4S — CID 91918003

IUPAC9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C20H29NO4S/c22-26(23,16-18-4-2-1-3-5-18)21-11-9-20(10-12-21)14-19(8-13-25-20)24-15-17-6-7-17/h1-5,17,19H,6-16H2
InChIKeyQXJPJMYWQRWBNI-UHFFFAOYSA-N
MW379.52 g/mol
LogP2.96
Rot. Bonds6

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

9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 91918003) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane
PubChem CID91918003
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Name9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2
InChIInChI=1S/C20H29NO4S/c22-26(23,16-18-4-2-1-3-5-18)21-11-9-20(10-12-21)14-19(8-13-25-20)24-15-17-6-7-17/h1-5,17,19H,6-16H2
InChIKeyQXJPJMYWQRWBNI-UHFFFAOYSA-N
XLogP2.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
4-(Cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undec-9-yl phenyl sulfone
CID 91907701
4-(Cyclopropylmethoxy)-9-(2-methylbenzenesulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907705
4-(2-Methoxyethoxy)-9-(phenylsulfonyl)-1-oxa-9-azaspiro[5.5]undecane
CID 91907728
9-Benzylsulfonyl-4-(2-methoxyethoxy)-1-oxa-9-azaspiro[5.5]undecane
CID 91918129
9-Phenylmethanesulfonyl-1-oxa-9-azaspiro[5.5]undecane
CID 124053241

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane (CID 91918003) is 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane is O=S(=O)(Cc1ccccc1)N1CCC2(CC1)CC(OCC1CC1)CCO2.
What is the InChIKey of 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is QXJPJMYWQRWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S/c22-26(23,16-18-4-2-1-3-5-18)21-11-9-20(10-12-21)14-19(8-13-25-20)24-15-17-6-7-17/h1-5,17,19H,6-16H2.
What are the key properties of 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane?
9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 379.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfonyl-4-(cyclopropylmethoxy)-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 91918003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).