9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane

C18H28N2O3S — CID 3233639

IUPAC9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C18H28N2O3S/c1-23-17-6-4-3-5-16(17)15-19-11-7-18(8-12-19)9-13-20(14-10-18)24(2,21)22/h3-6H,7-15H2,1-2H3
InChIKeyRMBDDUXQFUTEIG-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.33
Rot. Bonds4

About 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane

9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane (PubChem CID 3233639) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
PubChem CID3233639
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C18H28N2O3S/c1-23-17-6-4-3-5-16(17)15-19-11-7-18(8-12-19)9-13-20(14-10-18)24(2,21)22/h3-6H,7-15H2,1-2H3
InChIKeyRMBDDUXQFUTEIG-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 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane (CID 3233639) is 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane is COc1ccccc1CN1CCC2(CC1)CCN(S(C)(=O)=O)CC2.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is RMBDDUXQFUTEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-23-17-6-4-3-5-16(17)15-19-11-7-18(8-12-19)9-13-20(14-10-18)24(2,21)22/h3-6H,7-15H2,1-2H3.
What are the key properties of 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane?
9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-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 9-[(2-methoxyphenyl)methyl]-3-methylsulfonyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).