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

C18H24Cl2N2O5S — CID 118249532

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H24Cl2N2O5S/c19-13-7-14(20)9-15(8-13)28(26,27)22-16-3-1-4-17(22)18(25)21(5-2-6-23)10-12(16)11-24/h7-9,12,16-17,23-24H,1-6,10-11H2/t12-,16+,17-/m0/s1
InChIKeyAZDAPMSXWNRCAG-VUCTXSBTSA-N
MW451.37 g/mol
LogP1.74
Rot. Bonds6

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249532) has the molecular formula C18H24Cl2N2O5S and a molecular weight of 451.37 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249532
Molecular FormulaC18H24Cl2N2O5S
Molecular Weight451.37 g/mol
Exact Mass450.08
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H24Cl2N2O5S/c19-13-7-14(20)9-15(8-13)28(26,27)22-16-3-1-4-17(22)18(25)21(5-2-6-23)10-12(16)11-24/h7-9,12,16-17,23-24H,1-6,10-11H2/t12-,16+,17-/m0/s1
InChIKeyAZDAPMSXWNRCAG-VUCTXSBTSA-N
XLogP1.74
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249532) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-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-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one is O=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is AZDAPMSXWNRCAG-VUCTXSBTSA-N. The full InChI is InChI=1S/C18H24Cl2N2O5S/c19-13-7-14(20)9-15(8-13)28(26,27)22-16-3-1-4-17(22)18(25)21(5-2-6-23)10-12(16)11-24/h7-9,12,16-17,23-24H,1-6,10-11H2/t12-,16+,17-/m0/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-5-(hydroxymethyl)-3-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 451.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 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-(3-hydroxypropyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).