(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C14H14ClNO5S — CID 59679491

IUPAC(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(/C1=C/O)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5S/c15-9-1-3-11(4-2-9)22(19,20)16-10-5-14(18)12(6-17)13(16)8-21-7-10/h1-4,6,10,13,17H,5,7-8H2/b12-6-
InChIKeyZTIRNXTZTXSLCW-SDQBBNPISA-N
MW343.79 g/mol
LogP1.51
Rot. Bonds2

About (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 59679491) has the molecular formula C14H14ClNO5S and a molecular weight of 343.79 g/mol. Its IUPAC name is (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID59679491
Molecular FormulaC14H14ClNO5S
Molecular Weight343.79 g/mol
Exact Mass343.03
IUPAC Name(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(/C1=C/O)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO5S/c15-9-1-3-11(4-2-9)22(19,20)16-10-5-14(18)12(6-17)13(16)8-21-7-10/h1-4,6,10,13,17H,5,7-8H2/b12-6-
InChIKeyZTIRNXTZTXSLCW-SDQBBNPISA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 51.51
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

tert-butyl (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 59679502
(2Z)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
CID 59679461
(2E)-9-(5-chlorothiophen-2-yl)sulfonyl-2-(hydroxymethylidene)-9-azabicyclo[3.3.1]nonan-3-one
CID 66842486
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378
12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
CID 66842425
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
CID 59679471
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholine-3-carboxylate
CID 134943572
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
CID 162032381

Frequently Asked Questions

What is the IUPAC name of (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 59679491) is (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is O=C1CC2COCC(/C1=C/O)N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is ZTIRNXTZTXSLCW-SDQBBNPISA-N. The full InChI is InChI=1S/C14H14ClNO5S/c15-9-1-3-11(4-2-9)22(19,20)16-10-5-14(18)12(6-17)13(16)8-21-7-10/h1-4,6,10,13,17H,5,7-8H2/b12-6-.
What are the key properties of (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
(6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 343.79 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-9-(4-chlorophenyl)sulfonyl-6-(hydroxymethylidene)-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 59679491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).