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

C23H30N2O3S — CID 3234428

IUPAC3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H30N2O3S/c1-28-22-10-6-5-7-20(22)19-24-15-11-23(12-16-24)13-17-25(18-14-23)29(26,27)21-8-3-2-4-9-21/h2-10H,11-19H2,1H3
InChIKeyWFESLDVIMJNYLN-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.76
Rot. Bonds5

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

3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 3234428) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID3234428
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCOc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C23H30N2O3S/c1-28-22-10-6-5-7-20(22)19-24-15-11-23(12-16-24)13-17-25(18-14-23)29(26,27)21-8-3-2-4-9-21/h2-10H,11-19H2,1H3
InChIKeyWFESLDVIMJNYLN-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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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
1-(Benzenesulfonyl)-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122528
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
N-(4-Methoxy-benzyl)-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 654019
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
N-(2,5-dimethoxybenzyl)-4-methoxy-N-[2-(morpholin-4-yl)ethyl]benzenesulfonamide
CID 665777
1-[[1-(2,5-Dimethoxyphenyl)sulfonylpiperidin-4-yl]methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 11511522
1-[1-[4-(2-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314266
1-[1-[3-(2-Methoxyphenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 141659837
4-Methyl-1-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-4-yl]piperidine
CID 146628088
1-(2-Methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122338
N-(2-Methoxy-benzyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 648711

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane (CID 3234428) is 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane is COc1ccccc1CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is WFESLDVIMJNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-28-22-10-6-5-7-20(22)19-24-15-11-23(12-16-24)13-17-25(18-14-23)29(26,27)21-8-3-2-4-9-21/h2-10H,11-19H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-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 3-(benzenesulfonyl)-9-[(2-methoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3234428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).