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

C19H26Cl2N2O5S — CID 118249525

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@@H]([C@H](C)O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/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/h8-10,12,16-18,24H,3-7,11H2,1-2H3/t12-,16-,17+,18-/m0/s1
InChIKeyXHJUPRDBGMFFCF-BIMQEMHKSA-N
MW465.40 g/mol
LogP2.39
Rot. Bonds6

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249525) 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-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249525
Molecular FormulaC19H26Cl2N2O5S
Molecular Weight465.40 g/mol
Exact Mass464.09
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCN1C[C@@H]([C@H](C)O)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H26Cl2N2O5S/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/h8-10,12,16-18,24H,3-7,11H2,1-2H3/t12-,16-,17+,18-/m0/s1
InChIKeyXHJUPRDBGMFFCF-BIMQEMHKSA-N
XLogP2.39
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249525) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCN1C[C@@H]([C@H](C)O)[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-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is XHJUPRDBGMFFCF-BIMQEMHKSA-N. The full InChI is InChI=1S/C19H26Cl2N2O5S/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/h8-10,12,16-18,24H,3-7,11H2,1-2H3/t12-,16-,17+,18-/m0/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-[(1S)-1-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, 6 rotatable bonds, 1 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-5-[(1S)-1-hydroxyethyl]-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).