2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane

C21H32N2O4S2 — CID 646637

IUPAC2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCC1
InChIInChI=1S/C21H32N2O4S2/c24-28(25,22-15-5-2-6-16-22)19-8-10-20(11-9-19)29(26,27)23-17-7-14-21(18-23)12-3-1-4-13-21/h8-11H,1-7,12-18H2
InChIKeyPONVOGAQKAFMKO-UHFFFAOYSA-N
MW440.63 g/mol
LogP3.60
Rot. Bonds4

About 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane

2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane (PubChem CID 646637) has the molecular formula C21H32N2O4S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane
PubChem CID646637
Molecular FormulaC21H32N2O4S2
Molecular Weight440.63 g/mol
Exact Mass440.18
IUPAC Name2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCC1
InChIInChI=1S/C21H32N2O4S2/c24-28(25,22-15-5-2-6-16-22)19-8-10-20(11-9-19)29(26,27)23-17-7-14-21(18-23)12-3-1-4-13-21/h8-11H,1-7,12-18H2
InChIKeyPONVOGAQKAFMKO-UHFFFAOYSA-N
XLogP3.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane?
The IUPAC name of 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane (CID 646637) is 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane is O=S(=O)(c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1)N1CCCCC1.
What is the InChIKey of 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane?
The InChIKey is PONVOGAQKAFMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S2/c24-28(25,22-15-5-2-6-16-22)19-8-10-20(11-9-19)29(26,27)23-17-7-14-21(18-23)12-3-1-4-13-21/h8-11H,1-7,12-18H2.
What are the key properties of 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane?
2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane has a molecular weight of 440.63 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-2-azaspiro[5.5]undecane is sourced from PubChem (CID 646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).