5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C19H24Cl2N2O5S — CID 123624348

IUPAC5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1CC(C(C)=O)C2CCCC(C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-12(24)16-11-22(6-7-28-2)19(25)18-5-3-4-17(16)23(18)29(26,27)15-9-13(20)8-14(21)10-15/h8-10,16-18H,3-7,11H2,1-2H3
InChIKeySGTOXHPUCNLMEG-UHFFFAOYSA-N
MW463.38 g/mol
LogP2.60
Rot. Bonds6

About 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 123624348) has the molecular formula C19H24Cl2N2O5S and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID123624348
Molecular FormulaC19H24Cl2N2O5S
Molecular Weight463.38 g/mol
Exact Mass462.08
IUPAC Name5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1CC(C(C)=O)C2CCCC(C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H24Cl2N2O5S/c1-12(24)16-11-22(6-7-28-2)19(25)18-5-3-4-17(16)23(18)29(26,27)15-9-13(20)8-14(21)10-15/h8-10,16-18H,3-7,11H2,1-2H3
InChIKeySGTOXHPUCNLMEG-UHFFFAOYSA-N
XLogP2.60
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249571
(5S)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249515
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249562
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257780
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249541
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249528
(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118200391
(1S,5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethenyl-3,10-diazabicyclo[4.3.1]decan-2-one
CID 73052730
N-[2,6-dichloro-4-[[(1S,5S,6R)-5-(methoxymethyl)-2-oxo-3-prop-2-ynyl-3,10-diazabicyclo[4.3.1]decan-10-yl]sulfonyl]phenyl]acetamide
CID 118257757
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249538
(5S,6S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118267400
(5S)-10-(3,5-dichlorophenyl)sulfonyl-5-[(dimethylamino)methyl]-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 134331471

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 123624348) is 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1CC(C(C)=O)C2CCCC(C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is SGTOXHPUCNLMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N2O5S/c1-12(24)16-11-22(6-7-28-2)19(25)18-5-3-4-17(16)23(18)29(26,27)15-9-13(20)8-14(21)10-15/h8-10,16-18H,3-7,11H2,1-2H3.
What are the key properties of 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 463.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 123624348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).