8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

C18H34N4O5S2 — CID 173152715

IUPAC8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(CCS(=O)(=O)CCN2C3CCCC2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O5S2/c1-2-29(26,27)21-10-8-20(9-11-21)12-14-28(24,25)15-13-22-16-4-3-6-18(22,7-5-16)17(19)23/h16H,2-15H2,1H3,(H2,19,23)
InChIKeyLPPVOBWNOCRAIO-UHFFFAOYSA-N
MW450.63 g/mol
LogP-0.76
Rot. Bonds9

About 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide

8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (PubChem CID 173152715) has the molecular formula C18H34N4O5S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.

Molecular Properties

Compound Name8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
PubChem CID173152715
Molecular FormulaC18H34N4O5S2
Molecular Weight450.63 g/mol
Exact Mass450.20
IUPAC Name8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(CCS(=O)(=O)CCN2C3CCCC2(C(N)=O)CC3)CC1
InChIInChI=1S/C18H34N4O5S2/c1-2-29(26,27)21-10-8-20(9-11-21)12-14-28(24,25)15-13-22-16-4-3-6-18(22,7-5-16)17(19)23/h16H,2-15H2,1H3,(H2,19,23)
InChIKeyLPPVOBWNOCRAIO-UHFFFAOYSA-N
XLogP-0.76
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The IUPAC name of 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide (CID 173152715) is 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide.
What is the SMILES notation for 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The canonical SMILES for 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is CCS(=O)(=O)N1CCN(CCS(=O)(=O)CCN2C3CCCC2(C(N)=O)CC3)CC1.
What is the InChIKey of 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
The InChIKey is LPPVOBWNOCRAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O5S2/c1-2-29(26,27)21-10-8-20(9-11-21)12-14-28(24,25)15-13-22-16-4-3-6-18(22,7-5-16)17(19)23/h16H,2-15H2,1H3,(H2,19,23).
What are the key properties of 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide?
8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide has a molecular weight of 450.63 g/mol, XLogP of -0.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(4-ethylsulfonylpiperazin-1-yl)ethylsulfonyl]ethyl]-8-azabicyclo[3.2.1]octane-1-carboxamide is sourced from PubChem (CID 173152715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).