(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C19H24Cl2N2O5S — CID 118249571

IUPAC(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](C(C)=O)[C@H]2CCC[C@@H](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/t16-,17-,18+/m1/s1
InChIKeySGTOXHPUCNLMEG-KURKYZTESA-N
MW463.38 g/mol
LogP2.60
Rot. Bonds6

About (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249571) has the molecular formula C19H24Cl2N2O5S and a molecular weight of 463.38 g/mol. Its IUPAC name is (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249571
Molecular FormulaC19H24Cl2N2O5S
Molecular Weight463.38 g/mol
Exact Mass462.08
IUPAC Name(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](C(C)=O)[C@H]2CCC[C@@H](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/t16-,17-,18+/m1/s1
InChIKeySGTOXHPUCNLMEG-KURKYZTESA-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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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249571) is (1S,5S,6R)-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 (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1C[C@H](C(C)=O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is SGTOXHPUCNLMEG-KURKYZTESA-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/t16-,17-,18+/m1/s1.
What are the key properties of (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-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 (1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).