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

C16H20Cl2N2O4S — CID 118249527

IUPAC(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCO[C@H]1CN(C)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c1-19-9-15(24-2)13-4-3-5-14(16(19)21)20(13)25(22,23)12-7-10(17)6-11(18)8-12/h6-8,13-15H,3-5,9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJJTXVMGFVNOMOJ-ILXRZTDVSA-N
MW407.32 g/mol
LogP2.39
Rot. Bonds3

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

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249527) has the molecular formula C16H20Cl2N2O4S and a molecular weight of 407.32 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249527
Molecular FormulaC16H20Cl2N2O4S
Molecular Weight407.32 g/mol
Exact Mass406.05
IUPAC Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCO[C@H]1CN(C)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H20Cl2N2O4S/c1-19-9-15(24-2)13-4-3-5-14(16(19)21)20(13)25(22,23)12-7-10(17)6-11(18)8-12/h6-8,13-15H,3-5,9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyJJTXVMGFVNOMOJ-ILXRZTDVSA-N
XLogP2.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249527) is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one is CO[C@H]1CN(C)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is JJTXVMGFVNOMOJ-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H20Cl2N2O4S/c1-19-9-15(24-2)13-4-3-5-14(16(19)21)20(13)25(22,23)12-7-10(17)6-11(18)8-12/h6-8,13-15H,3-5,9H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 407.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-methoxy-3-methyl-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).