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

C23H30N2O3S — CID 3234652

IUPAC9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C23H30N2O3S/c1-28-22-11-6-5-8-20(22)18-24-15-7-12-23(19-24)13-16-25(17-14-23)29(26,27)21-9-3-2-4-10-21/h2-6,8-11H,7,12-19H2,1H3
InChIKeyPSKSATYLWFPWSW-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.76
Rot. Bonds5

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

9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 3234652) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane
PubChem CID3234652
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C23H30N2O3S/c1-28-22-11-6-5-8-20(22)18-24-15-7-12-23(19-24)13-16-25(17-14-23)29(26,27)21-9-3-2-4-10-21/h2-6,8-11H,7,12-19H2,1H3
InChIKeyPSKSATYLWFPWSW-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane (CID 3234652) is 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane is COc1ccccc1CN1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is PSKSATYLWFPWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-28-22-11-6-5-8-20(22)18-24-15-7-12-23(19-24)13-16-25(17-14-23)29(26,27)21-9-3-2-4-10-21/h2-6,8-11H,7,12-19H2,1H3.
What are the key properties of 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane?
9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 414.57 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3234652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).