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

C20H28Cl2N2O5S — CID 118249531

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCCCN1C[C@@H](CO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5S/c1-29-8-3-2-7-23-12-14(13-25)18-5-4-6-19(20(23)26)24(18)30(27,28)17-10-15(21)9-16(22)11-17/h9-11,14,18-19,25H,2-8,12-13H2,1H3/t14-,18+,19-/m0/s1
InChIKeyCVAWDJUQRMDYKM-KYNGSXCRSA-N
MW479.43 g/mol
LogP2.78
Rot. Bonds8

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249531) has the molecular formula C20H28Cl2N2O5S and a molecular weight of 479.43 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249531
Molecular FormulaC20H28Cl2N2O5S
Molecular Weight479.43 g/mol
Exact Mass478.11
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESCOCCCCN1C[C@@H](CO)[C@H]2CCC[C@@H](C1=O)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H28Cl2N2O5S/c1-29-8-3-2-7-23-12-14(13-25)18-5-4-6-19(20(23)26)24(18)30(27,28)17-10-15(21)9-16(22)11-17/h9-11,14,18-19,25H,2-8,12-13H2,1H3/t14-,18+,19-/m0/s1
InChIKeyCVAWDJUQRMDYKM-KYNGSXCRSA-N
XLogP2.78
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249531) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one is COCCCCN1C[C@@H](CO)[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-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is CVAWDJUQRMDYKM-KYNGSXCRSA-N. The full InChI is InChI=1S/C20H28Cl2N2O5S/c1-29-8-3-2-7-23-12-14(13-25)18-5-4-6-19(20(23)26)24(18)30(27,28)17-10-15(21)9-16(22)11-17/h9-11,14,18-19,25H,2-8,12-13H2,1H3/t14-,18+,19-/m0/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 479.43 g/mol, XLogP of 2.78, 8 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-(hydroxymethyl)-3-(4-methoxybutyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).