(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

C22H23Cl2N3O4S — CID 118257718

IUPAC(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O4S/c1-2-14-12-26(13-15-6-3-4-9-25-15)22(29)20-8-5-7-19(14)27(20)32(30,31)16-10-17(23)21(28)18(24)11-16/h2-4,6,9-11,14,19-20,28H,1,5,7-8,12-13H2/t14-,19-,20+/m1/s1
InChIKeyQAZMGZBJZMVXJT-XMCHAPAWSA-N
MW496.42 g/mol
LogP3.85
Rot. Bonds5

About (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118257718) has the molecular formula C22H23Cl2N3O4S and a molecular weight of 496.42 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118257718
Molecular FormulaC22H23Cl2N3O4S
Molecular Weight496.42 g/mol
Exact Mass495.08
IUPAC Name(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESC=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O4S/c1-2-14-12-26(13-15-6-3-4-9-25-15)22(29)20-8-5-7-19(14)27(20)32(30,31)16-10-17(23)21(28)18(24)11-16/h2-4,6,9-11,14,19-20,28H,1,5,7-8,12-13H2/t14-,19-,20+/m1/s1
InChIKeyQAZMGZBJZMVXJT-XMCHAPAWSA-N
XLogP3.85
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118257718) is (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is C=C[C@@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is QAZMGZBJZMVXJT-XMCHAPAWSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4S/c1-2-14-12-26(13-15-6-3-4-9-25-15)22(29)20-8-5-7-19(14)27(20)32(30,31)16-10-17(23)21(28)18(24)11-16/h2-4,6,9-11,14,19-20,28H,1,5,7-8,12-13H2/t14-,19-,20+/m1/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 496.42 g/mol, XLogP of 3.85, 5 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-dichloro-4-hydroxyphenyl)sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118257718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).