(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

C12H13Cl2NO3S — CID 138377898

IUPAC(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C12H13Cl2NO3S/c13-8-1-2-12(10(14)4-8)19(17,18)15-5-7-3-11(16)9(7)6-15/h1-2,4,7,9,11,16H,3,5-6H2/t7-,9+,11-/m1/s1
InChIKeyLCDYVOFELUDPIA-POZPLHJXSA-N
MW322.21 g/mol
LogP1.99
Rot. Bonds2

About (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol

(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (PubChem CID 138377898) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.

Molecular Properties

Compound Name(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
PubChem CID138377898
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol
SMILESO=S(=O)(c1ccc(Cl)cc1Cl)N1C[C@H]2C[C@@H](O)[C@H]2C1
InChIInChI=1S/C12H13Cl2NO3S/c13-8-1-2-12(10(14)4-8)19(17,18)15-5-7-3-11(16)9(7)6-15/h1-2,4,7,9,11,16H,3,5-6H2/t7-,9+,11-/m1/s1
InChIKeyLCDYVOFELUDPIA-POZPLHJXSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The IUPAC name of (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol (CID 138377898) is (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol.
What is the SMILES notation for (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The canonical SMILES for (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is O=S(=O)(c1ccc(Cl)cc1Cl)N1C[C@H]2C[C@@H](O)[C@H]2C1.
What is the InChIKey of (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
The InChIKey is LCDYVOFELUDPIA-POZPLHJXSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c13-8-1-2-12(10(14)4-8)19(17,18)15-5-7-3-11(16)9(7)6-15/h1-2,4,7,9,11,16H,3,5-6H2/t7-,9+,11-/m1/s1.
What are the key properties of (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol?
(1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol has a molecular weight of 322.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-(2,4-dichlorophenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-ol is sourced from PubChem (CID 138377898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).