(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one

C26H32Cl2N2O6S — CID 118200391

IUPAC(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22?,23?/m0/s1
InChIKeySOAFFLJOXUCIRE-YTZBPGPESA-N
MW571.52 g/mol
LogP4.87
Rot. Bonds9

About (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one

(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118200391) has the molecular formula C26H32Cl2N2O6S and a molecular weight of 571.52 g/mol. Its IUPAC name is (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118200391
Molecular FormulaC26H32Cl2N2O6S
Molecular Weight571.52 g/mol
Exact Mass570.14
IUPAC Name(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22?,23?/m0/s1
InChIKeySOAFFLJOXUCIRE-YTZBPGPESA-N
XLogP4.87
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (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) is (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one is CC[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)C2CCCC1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is SOAFFLJOXUCIRE-YTZBPGPESA-N. The full InChI is InChI=1S/C26H32Cl2N2O6S/c1-4-17-16-29(10-11-36-20-8-9-24(34-2)25(15-20)35-3)26(31)23-7-5-6-22(17)30(23)37(32,33)21-13-18(27)12-19(28)14-21/h8-9,12-15,17,22-23H,4-7,10-11,16H2,1-3H3/t17-,22?,23?/m0/s1.
What are the key properties of (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one?
(5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 571.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-ethyl-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118200391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).