8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C19H28N2O6S2 — CID 1433312

IUPAC8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)CC1
InChIInChI=1S/C19H28N2O6S2/c1-16-6-10-20(11-7-16)28(22,23)17-2-4-18(5-3-17)29(24,25)21-12-8-19(9-13-21)26-14-15-27-19/h2-5,16H,6-15H2,1H3
InChIKeyPTEKSVXYDBRNDP-UHFFFAOYSA-N
MW444.58 g/mol
LogP1.63
Rot. Bonds4

About 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 1433312) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID1433312
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC Name8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)CC1
InChIInChI=1S/C19H28N2O6S2/c1-16-6-10-20(11-7-16)28(22,23)17-2-4-18(5-3-17)29(24,25)21-12-8-19(9-13-21)26-14-15-27-19/h2-5,16H,6-15H2,1H3
InChIKeyPTEKSVXYDBRNDP-UHFFFAOYSA-N
XLogP1.63
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 1433312) is 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)CC1.
What is the InChIKey of 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is PTEKSVXYDBRNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-16-6-10-20(11-7-16)28(22,23)17-2-4-18(5-3-17)29(24,25)21-12-8-19(9-13-21)26-14-15-27-19/h2-5,16H,6-15H2,1H3.
What are the key properties of 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 444.58 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 1433312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).