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

C19H26Cl2N2O5S — CID 118249562

IUPAC(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](CCO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/c1-28-8-6-22-12-13(5-7-24)17-3-2-4-18(19(22)25)23(17)29(26,27)16-10-14(20)9-15(21)11-16/h9-11,13,17-18,24H,2-8,12H2,1H3/t13-,17+,18-/m0/s1
InChIKeyGGMXIBPGFQPSHT-VHSSKADRSA-N
MW465.40 g/mol
LogP2.39
Rot. Bonds7

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

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249562) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249562
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@H](CCO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/c1-28-8-6-22-12-13(5-7-24)17-3-2-4-18(19(22)25)23(17)29(26,27)16-10-14(20)9-15(21)11-16/h9-11,13,17-18,24H,2-8,12H2,1H3/t13-,17+,18-/m0/s1
InChIKeyGGMXIBPGFQPSHT-VHSSKADRSA-N
XLogP2.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (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) is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1C[C@H](CCO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is GGMXIBPGFQPSHT-VHSSKADRSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-28-8-6-22-12-13(5-7-24)17-3-2-4-18(19(22)25)23(17)29(26,27)16-10-14(20)9-15(21)11-16/h9-11,13,17-18,24H,2-8,12H2,1H3/t13-,17+,18-/m0/s1.
What are the key properties of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 465.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(2-hydroxyethyl)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).