(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide

C15H20N2O3S — CID 166268779

IUPAC(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@@H]2CC(C(=O)NS(=O)(=O)Cc3ccccn3)C[C@@H]21
InChIInChI=1S/C15H20N2O3S/c1-15(2)12-7-10(8-13(12)15)14(18)17-21(19,20)9-11-5-3-4-6-16-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10?,12-,13+
InChIKeyVOXOTZCUZUVWST-VGPLMAKISA-N
MW308.40 g/mol
LogP1.71
Rot. Bonds4

About (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide

(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166268779) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166268779
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@@H]2CC(C(=O)NS(=O)(=O)Cc3ccccn3)C[C@@H]21
InChIInChI=1S/C15H20N2O3S/c1-15(2)12-7-10(8-13(12)15)14(18)17-21(19,20)9-11-5-3-4-6-16-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10?,12-,13+
InChIKeyVOXOTZCUZUVWST-VGPLMAKISA-N
XLogP1.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide (CID 166268779) is (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide is CC1(C)[C@@H]2CC(C(=O)NS(=O)(=O)Cc3ccccn3)C[C@@H]21.
What is the InChIKey of (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VOXOTZCUZUVWST-VGPLMAKISA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2)12-7-10(8-13(12)15)14(18)17-21(19,20)9-11-5-3-4-6-16-11/h3-6,10,12-13H,7-9H2,1-2H3,(H,17,18)/t10?,12-,13+.
What are the key properties of (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide?
(1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,6-dimethyl-N-(pyridin-2-ylmethylsulfonyl)bicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166268779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).