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

C19H30N2O2S — CID 3233722

IUPAC3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H30N2O2S/c1-17(2)16-20-12-8-19(9-13-20)10-14-21(15-11-19)24(22,23)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
InChIKeyLYYHQBGQPYGKTC-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.21
Rot. Bonds4

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

3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane (PubChem CID 3233722) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane
PubChem CID3233722
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane
SMILESCC(C)CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H30N2O2S/c1-17(2)16-20-12-8-19(9-13-20)10-14-21(15-11-19)24(22,23)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3
InChIKeyLYYHQBGQPYGKTC-UHFFFAOYSA-N
XLogP3.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane (CID 3233722) is 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane is CC(C)CN1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane?
The InChIKey is LYYHQBGQPYGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-17(2)16-20-12-8-19(9-13-20)10-14-21(15-11-19)24(22,23)18-6-4-3-5-7-18/h3-7,17H,8-16H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane?
3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane has a molecular weight of 350.53 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 3233722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).