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

C18H22Cl2N2O4S — CID 118249519

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(CCO)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O4S/c1-2-12-11-21(6-7-23)18(24)17-5-3-4-16(12)22(17)27(25,26)15-9-13(19)8-14(20)10-15/h2,8-10,12,16-17,23H,1,3-7,11H2/t12-,16-,17+/m1/s1
InChIKeyMRMVSIDRAANJBH-JLZZUVOBSA-N
MW433.36 g/mol
LogP2.54
Rot. Bonds5

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249519) has the molecular formula C18H22Cl2N2O4S and a molecular weight of 433.36 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249519
Molecular FormulaC18H22Cl2N2O4S
Molecular Weight433.36 g/mol
Exact Mass432.07
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(CCO)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O4S/c1-2-12-11-21(6-7-23)18(24)17-5-3-4-16(12)22(17)27(25,26)15-9-13(19)8-14(20)10-15/h2,8-10,12,16-17,23H,1,3-7,11H2/t12-,16-,17+/m1/s1
InChIKeyMRMVSIDRAANJBH-JLZZUVOBSA-N
XLogP2.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249519) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is C=C[C@@H]1CN(CCO)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is MRMVSIDRAANJBH-JLZZUVOBSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4S/c1-2-12-11-21(6-7-23)18(24)17-5-3-4-16(12)22(17)27(25,26)15-9-13(19)8-14(20)10-15/h2,8-10,12,16-17,23H,1,3-7,11H2/t12-,16-,17+/m1/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 433.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(2-hydroxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).