(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

C26H30Cl2N2O6S — CID 73052730

IUPAC(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
SMILESC=C[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H30Cl2N2O6S/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/h4,8-9,12-15,17,22-23H,1,5-7,10-11,16H2,2-3H3/t17-,22-,23-/m0/s1
InChIKeyQCGNDXBPOLEVNS-RTFZILSDSA-N
MW569.51 g/mol
LogP4.65
Rot. Bonds9

About (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

(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 (PubChem CID 73052730) has the molecular formula C26H30Cl2N2O6S and a molecular weight of 569.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73052730
Molecular FormulaC26H30Cl2N2O6S
Molecular Weight569.51 g/mol
Exact Mass568.12
IUPAC Name(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
SMILESC=C[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C26H30Cl2N2O6S/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/h4,8-9,12-15,17,22-23H,1,5-7,10-11,16H2,2-3H3/t17-,22-,23-/m0/s1
InChIKeyQCGNDXBPOLEVNS-RTFZILSDSA-N
XLogP4.65
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249541
9-(1,3-benzothiazol-6-ylsulfonyl)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 71716538
(5S)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249515
5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 123624348
(1S,5S,6R)-5-acetyl-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249571
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257780
(1S,5S,6R)-1,4,4,5,6,7-hexadeuterio-10-(3,5-dichlorophenyl)sulfonyl-3-[2-(3,4-dimethoxyphenoxy)ethyl]-5-[(1R)-1-hydroxyethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249590
(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118257718
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
CID 118249528
3-[2-(3,4-dimethoxyphenoxy)ethyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
CID 78143559
1-[(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 71662583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H]1CN(CCOc2ccc(OC)c(OC)c2)C(=O)[C@@H]2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (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?
The InChIKey is QCGNDXBPOLEVNS-RTFZILSDSA-N. The full InChI is InChI=1S/C26H30Cl2N2O6S/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/h4,8-9,12-15,17,22-23H,1,5-7,10-11,16H2,2-3H3/t17-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.51 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73052730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).