(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C21H28Cl2N2O4S — CID 118249541

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(CCCCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4S/c1-3-15-14-24(9-4-5-10-29-2)21(26)20-8-6-7-19(15)25(20)30(27,28)18-12-16(22)11-17(23)13-18/h3,11-13,15,19-20H,1,4-10,14H2,2H3/t15-,19-,20+/m1/s1
InChIKeyXJBRLUPUTIHELW-YSGRDPCXSA-N
MW475.44 g/mol
LogP3.98
Rot. Bonds8

About (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249541) has the molecular formula C21H28Cl2N2O4S and a molecular weight of 475.44 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249541
Molecular FormulaC21H28Cl2N2O4S
Molecular Weight475.44 g/mol
Exact Mass474.11
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(CCCCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H28Cl2N2O4S/c1-3-15-14-24(9-4-5-10-29-2)21(26)20-8-6-7-19(15)25(20)30(27,28)18-12-16(22)11-17(23)13-18/h3,11-13,15,19-20H,1,4-10,14H2,2H3/t15-,19-,20+/m1/s1
InChIKeyXJBRLUPUTIHELW-YSGRDPCXSA-N
XLogP3.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249541) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-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-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one is C=C[C@@H]1CN(CCCCOC)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-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is XJBRLUPUTIHELW-YSGRDPCXSA-N. The full InChI is InChI=1S/C21H28Cl2N2O4S/c1-3-15-14-24(9-4-5-10-29-2)21(26)20-8-6-7-19(15)25(20)30(27,28)18-12-16(22)11-17(23)13-18/h3,11-13,15,19-20H,1,4-10,14H2,2H3/t15-,19-,20+/m1/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-ethenyl-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 475.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 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-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).