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

C19H26Cl2N2O5S — CID 118249530

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@@H](COC)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/c1-27-7-6-22-11-13(12-28-2)17-4-3-5-18(19(22)24)23(17)29(25,26)16-9-14(20)8-15(21)10-16/h8-10,13,17-18H,3-7,11-12H2,1-2H3/t13-,17+,18-/m0/s1
InChIKeyPESANLNGOOPXBP-VHSSKADRSA-N
MW465.40 g/mol
LogP2.66
Rot. Bonds7

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249530) has the molecular formula C19H26Cl2N2O5S and a molecular weight of 465.40 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249530
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@@H](COC)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/c1-27-7-6-22-11-13(12-28-2)17-4-3-5-18(19(22)24)23(17)29(25,26)16-9-14(20)8-15(21)10-16/h8-10,13,17-18H,3-7,11-12H2,1-2H3/t13-,17+,18-/m0/s1
InChIKeyPESANLNGOOPXBP-VHSSKADRSA-N
XLogP2.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249530) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1C[C@@H](COC)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is PESANLNGOOPXBP-VHSSKADRSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/c1-27-7-6-22-11-13(12-28-2)17-4-3-5-18(19(22)24)23(17)29(25,26)16-9-14(20)8-15(21)10-16/h8-10,13,17-18H,3-7,11-12H2,1-2H3/t13-,17+,18-/m0/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 465.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methoxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).