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

C19H27Cl2N3O4S — CID 118257780

IUPAC(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCNCC1CN(CCOC)C(=O)C2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2N3O4S/c1-22-11-13-12-23(6-7-28-2)19(25)18-5-3-4-17(13)24(18)29(26,27)16-9-14(20)8-15(21)10-16/h8-10,13,17-18,22H,3-7,11-12H2,1-2H3/t13?,17-,18?/m1/s1
InChIKeyLAWQBPGTITXHDS-LKGZKJKYSA-N
MW464.42 g/mol
LogP2.23
Rot. Bonds7

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

(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118257780) has the molecular formula C19H27Cl2N3O4S and a molecular weight of 464.42 g/mol. Its IUPAC name is (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118257780
Molecular FormulaC19H27Cl2N3O4S
Molecular Weight464.42 g/mol
Exact Mass463.11
IUPAC Name(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCNCC1CN(CCOC)C(=O)C2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H27Cl2N3O4S/c1-22-11-13-12-23(6-7-28-2)19(25)18-5-3-4-17(13)24(18)29(26,27)16-9-14(20)8-15(21)10-16/h8-10,13,17-18,22H,3-7,11-12H2,1-2H3/t13?,17-,18?/m1/s1
InChIKeyLAWQBPGTITXHDS-LKGZKJKYSA-N
XLogP2.23
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118257780) is (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is CNCC1CN(CCOC)C(=O)C2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is LAWQBPGTITXHDS-LKGZKJKYSA-N. The full InChI is InChI=1S/C19H27Cl2N3O4S/c1-22-11-13-12-23(6-7-28-2)19(25)18-5-3-4-17(13)24(18)29(26,27)16-9-14(20)8-15(21)10-16/h8-10,13,17-18,22H,3-7,11-12H2,1-2H3/t13?,17-,18?/m1/s1.
What are the key properties of (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 464.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-methoxyethyl)-5-(methylaminomethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118257780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).