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

C14H16Cl2N2O4S — CID 102340480

IUPAC(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1NC[C@H](O)[C@H]2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O4S/c15-8-4-9(16)6-10(5-8)23(21,22)18-11-2-1-3-12(18)14(20)17-7-13(11)19/h4-6,11-13,19H,1-3,7H2,(H,17,20)/t11-,12+,13+/m1/s1
InChIKeyYKJKBEGMUFJKDJ-AGIUHOORSA-N
MW379.27 g/mol
LogP1.40
Rot. Bonds2

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

(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 102340480) has the molecular formula C14H16Cl2N2O4S and a molecular weight of 379.27 g/mol. Its IUPAC name is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID102340480
Molecular FormulaC14H16Cl2N2O4S
Molecular Weight379.27 g/mol
Exact Mass378.02
IUPAC Name(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1NC[C@H](O)[C@H]2CCC[C@@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O4S/c15-8-4-9(16)6-10(5-8)23(21,22)18-11-2-1-3-12(18)14(20)17-7-13(11)19/h4-6,11-13,19H,1-3,7H2,(H,17,20)/t11-,12+,13+/m1/s1
InChIKeyYKJKBEGMUFJKDJ-AGIUHOORSA-N
XLogP1.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
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-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one (CID 102340480) is (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one is O=C1NC[C@H](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-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is YKJKBEGMUFJKDJ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S/c15-8-4-9(16)6-10(5-8)23(21,22)18-11-2-1-3-12(18)14(20)17-7-13(11)19/h4-6,11-13,19H,1-3,7H2,(H,17,20)/t11-,12+,13+/m1/s1.
What are the key properties of (1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5S,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 379.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 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-hydroxy-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 102340480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).