(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride

C16H33ClN4O4S2 — CID 157221928

IUPAC(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
SMILESCCN1[C@@H]2CC[C@H]1CC(S(N)(=O)=O)C2.Cl.NS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C9H18N2O2S.C7H14N2O2S.ClH/c1-2-11-7-3-4-8(11)6-9(5-7)14(10,12)13;8-12(10,11)7-3-5-1-2-6(4-7)9-5;/h7-9H,2-6H2,1H3,(H2,10,12,13);5-7,9H,1-4H2,(H2,8,10,11);1H/t7-,8+,9?;5-,6+,7?;
InChIKeyPWTNPNMZWYPLSR-YCMXRLQXSA-N
MW445.05 g/mol
LogP0.27
Rot. Bonds3

About (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride

(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride (PubChem CID 157221928) has the molecular formula C16H33ClN4O4S2 and a molecular weight of 445.05 g/mol. Its IUPAC name is (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
PubChem CID157221928
Molecular FormulaC16H33ClN4O4S2
Molecular Weight445.05 g/mol
Exact Mass444.16
IUPAC Name(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride
SMILESCCN1[C@@H]2CC[C@H]1CC(S(N)(=O)=O)C2.Cl.NS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C9H18N2O2S.C7H14N2O2S.ClH/c1-2-11-7-3-4-8(11)6-9(5-7)14(10,12)13;8-12(10,11)7-3-5-1-2-6(4-7)9-5;/h7-9H,2-6H2,1H3,(H2,10,12,13);5-7,9H,1-4H2,(H2,8,10,11);1H/t7-,8+,9?;5-,6+,7?;
InChIKeyPWTNPNMZWYPLSR-YCMXRLQXSA-N
XLogP0.27
TPSA135.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.05
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride (CID 157221928) is (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride.
What is the SMILES notation for (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The canonical SMILES for (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride is CCN1[C@@H]2CC[C@H]1CC(S(N)(=O)=O)C2.Cl.NS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
The InChIKey is PWTNPNMZWYPLSR-YCMXRLQXSA-N. The full InChI is InChI=1S/C9H18N2O2S.C7H14N2O2S.ClH/c1-2-11-7-3-4-8(11)6-9(5-7)14(10,12)13;8-12(10,11)7-3-5-1-2-6(4-7)9-5;/h7-9H,2-6H2,1H3,(H2,10,12,13);5-7,9H,1-4H2,(H2,8,10,11);1H/t7-,8+,9?;5-,6+,7?;.
What are the key properties of (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride?
(1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride has a molecular weight of 445.05 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-azabicyclo[3.2.1]octane-3-sulfonamide;(1S,5R)-8-ethyl-8-azabicyclo[3.2.1]octane-3-sulfonamide;hydrochloride is sourced from PubChem (CID 157221928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).