(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

C17H21NO3S — CID 90591450

IUPAC(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C17H21NO3S/c1-2-6-17(19)18-13-9-10-14(18)12-16(11-13)22(20,21)15-7-4-3-5-8-15/h2-8,13-14,16H,9-12H2,1H3/b6-2+
InChIKeyNMFUSCPBELJOIT-QHHAFSJGSA-N
MW319.43 g/mol
LogP2.56
Rot. Bonds3

About (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (PubChem CID 90591450) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
PubChem CID90591450
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C17H21NO3S/c1-2-6-17(19)18-13-9-10-14(18)12-16(11-13)22(20,21)15-7-4-3-5-8-15/h2-8,13-14,16H,9-12H2,1H3/b6-2+
InChIKeyNMFUSCPBELJOIT-QHHAFSJGSA-N
XLogP2.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (CID 90591450) is (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is C/C=C/C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?
The InChIKey is NMFUSCPBELJOIT-QHHAFSJGSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-6-17(19)18-13-9-10-14(18)12-16(11-13)22(20,21)15-7-4-3-5-8-15/h2-8,13-14,16H,9-12H2,1H3/b6-2+.
What are the key properties of (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one has a molecular weight of 319.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is sourced from PubChem (CID 90591450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).