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

C17H26N2O2S — CID 110160688

IUPAC2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane
SMILESCC1(C)CCC2(CCNCC2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-16(2)8-9-17(10-12-18-13-11-17)14-19(16)22(20,21)15-6-4-3-5-7-15/h3-7,18H,8-14H2,1-2H3
InChIKeyCQJVINITGSUXFJ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.62
Rot. Bonds2

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

2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane (PubChem CID 110160688) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane
PubChem CID110160688
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane
SMILESCC1(C)CCC2(CCNCC2)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H26N2O2S/c1-16(2)8-9-17(10-12-18-13-11-17)14-19(16)22(20,21)15-6-4-3-5-7-15/h3-7,18H,8-14H2,1-2H3
InChIKeyCQJVINITGSUXFJ-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane (CID 110160688) is 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane is CC1(C)CCC2(CCNCC2)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane?
The InChIKey is CQJVINITGSUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-16(2)8-9-17(10-12-18-13-11-17)14-19(16)22(20,21)15-6-4-3-5-7-15/h3-7,18H,8-14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane?
2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane has a molecular weight of 322.47 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3,3-dimethyl-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 110160688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).