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

C17H22Cl2N2O5S — CID 118249528

IUPAC(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O5S/c18-12-6-13(19)8-14(7-12)27(25,26)21-15-2-1-3-16(21)17(24)20(4-5-22)9-11(15)10-23/h6-8,11,15-16,22-23H,1-5,9-10H2/t11-,15+,16-/m0/s1
InChIKeyGAXMRCVFFGMSMT-XZJROXQQSA-N
MW437.35 g/mol
LogP1.35
Rot. Bonds5

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

(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (PubChem CID 118249528) has the molecular formula C17H22Cl2N2O5S and a molecular weight of 437.35 g/mol. Its IUPAC name is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
PubChem CID118249528
Molecular FormulaC17H22Cl2N2O5S
Molecular Weight437.35 g/mol
Exact Mass436.06
IUPAC Name(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
SMILESO=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O5S/c18-12-6-13(19)8-14(7-12)27(25,26)21-15-2-1-3-16(21)17(24)20(4-5-22)9-11(15)10-23/h6-8,11,15-16,22-23H,1-5,9-10H2/t11-,15+,16-/m0/s1
InChIKeyGAXMRCVFFGMSMT-XZJROXQQSA-N
XLogP1.35
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 51.35
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-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The IUPAC name of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (CID 118249528) is (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one.
What is the SMILES notation for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The canonical SMILES for (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is O=C1[C@@H]2CCC[C@H]([C@H](CO)CN1CCO)N2S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
The InChIKey is GAXMRCVFFGMSMT-XZJROXQQSA-N. The full InChI is InChI=1S/C17H22Cl2N2O5S/c18-12-6-13(19)8-14(7-12)27(25,26)21-15-2-1-3-16(21)17(24)20(4-5-22)9-11(15)10-23/h6-8,11,15-16,22-23H,1-5,9-10H2/t11-,15+,16-/m0/s1.
What are the key properties of (1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one?
(1S,5R,6R)-10-(3,5-dichlorophenyl)sulfonyl-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one has a molecular weight of 437.35 g/mol, XLogP of 1.35, 5 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-3-(2-hydroxyethyl)-5-(hydroxymethyl)-3,10-diazabicyclo[4.3.1]decan-2-one is sourced from PubChem (CID 118249528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).