2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

C18H28N2O3S — CID 3233644

IUPAC2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCCC2(CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C18H28N2O3S/c1-23-17-7-4-3-6-16(17)14-19-11-5-8-18(15-19)9-12-20(13-10-18)24(2,21)22/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyWPTBQDYXRJDOQD-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.33
Rot. Bonds4

About 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane

2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (PubChem CID 3233644) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
PubChem CID3233644
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCCC2(CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C18H28N2O3S/c1-23-17-7-4-3-6-16(17)14-19-11-5-8-18(15-19)9-12-20(13-10-18)24(2,21)22/h3-4,6-7H,5,8-15H2,1-2H3
InChIKeyWPTBQDYXRJDOQD-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane (CID 3233644) is 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is COc1ccccc1CN1CCCC2(CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is WPTBQDYXRJDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-23-17-7-4-3-6-16(17)14-19-11-5-8-18(15-19)9-12-20(13-10-18)24(2,21)22/h3-4,6-7H,5,8-15H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane?
2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 352.50 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-9-methylsulfonyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).