3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane

C26H36N2O3S — CID 69426398

IUPAC3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C26H36N2O3S/c1-22(2)21-31-25-11-7-6-8-23(25)20-27-16-12-26(13-17-27)14-18-28(19-15-26)32(29,30)24-9-4-3-5-10-24/h3-11,22H,12-21H2,1-2H3
InChIKeyMFCOWFWKAYZFNC-UHFFFAOYSA-N
MW456.65 g/mol
LogP4.79
Rot. Bonds7

About 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane

3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 69426398) has the molecular formula C26H36N2O3S and a molecular weight of 456.65 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID69426398
Molecular FormulaC26H36N2O3S
Molecular Weight456.65 g/mol
Exact Mass456.24
IUPAC Name3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C26H36N2O3S/c1-22(2)21-31-25-11-7-6-8-23(25)20-27-16-12-26(13-17-27)14-18-28(19-15-26)32(29,30)24-9-4-3-5-10-24/h3-11,22H,12-21H2,1-2H3
InChIKeyMFCOWFWKAYZFNC-UHFFFAOYSA-N
XLogP4.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.65
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]benzoic acid
CID 69427589
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(3-nitrophenyl)sulfonyl-3,9-diazaspiro[5.5]undecane
CID 69427530
2,4-dimethyl-5-[[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]sulfonyl]-1,3-thiazole
CID 69437672
3-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane
CID 69439048
7-(4-chlorophenyl)sulfonyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[4.5]decane
CID 69428173
(2E,4E)-6-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-oxohexa-2,4-dienoic acid
CID 87835502
N-tert-butyl-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 69430181
(4-chlorophenyl)-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 69427957
9-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxan-2-yl)-3,9-diazaspiro[5.5]undecane
CID 141117511
1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 69429169
2-(4-chlorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 69429885
3-[9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-1H-pyridin-2-one
CID 58172801

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane (CID 69426398) is 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is MFCOWFWKAYZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3S/c1-22(2)21-31-25-11-7-6-8-23(25)20-27-16-12-26(13-17-27)14-18-28(19-15-26)32(29,30)24-9-4-3-5-10-24/h3-11,22H,12-21H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 456.65 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-[[2-(2-methylpropoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 69426398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).