(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one

C13H14ClNO4S2 — CID 66842486

IUPAC(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(/C1=C\O)N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H14ClNO4S2/c14-12-4-5-13(20-12)21(18,19)15-8-2-1-3-10(15)9(7-16)11(17)6-8/h4-5,7-8,10,16H,1-3,6H2/b9-7+
InChIKeySCKFORUEAMGQQN-VQHVLOKHSA-N
MW347.85 g/mol
LogP2.73
Rot. Bonds2

About (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one

(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 66842486) has the molecular formula C13H14ClNO4S2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID66842486
Molecular FormulaC13H14ClNO4S2
Molecular Weight347.85 g/mol
Exact Mass347.01
IUPAC Name(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1CC2CCCC(/C1=C\O)N2S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H14ClNO4S2/c14-12-4-5-13(20-12)21(18,19)15-8-2-1-3-10(15)9(7-16)11(17)6-8/h4-5,7-8,10,16H,1-3,6H2/b9-7+
InChIKeySCKFORUEAMGQQN-VQHVLOKHSA-N
XLogP2.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
CID 59679461
(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 59679491
2-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-1H-pyrrole
CID 110873160
3-(benzenesulfonyl)-8-(5-chlorothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591603
1-(5-chlorothiophen-2-yl)sulfonylazepane
CID 775842
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237
1-(5-chlorothiophen-2-yl)sulfonyl-2-(3-methylphenyl)pyrrolidine
CID 50746966
2-[1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 47387683
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4-oxopyrrolidine-2-carboxylic acid
CID 94322789
1-(5-chlorothiophen-2-yl)sulfonylpiperidine-3-carbaldehyde
CID 63845902

Frequently Asked Questions

What is the IUPAC name of (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one (CID 66842486) is (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one is O=C1CC2CCCC(/C1=C\O)N2S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is SCKFORUEAMGQQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14ClNO4S2/c14-12-4-5-13(20-12)21(18,19)15-8-2-1-3-10(15)9(7-16)11(17)6-8/h4-5,7-8,10,16H,1-3,6H2/b9-7+.
What are the key properties of (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one?
(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 347.85 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 66842486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).