4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile

C18H24N2O3S — CID 129426913

IUPAC4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile
SMILESCN(CCS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H24N2O3S/c1-18(2)16(15-8-10-23-17(15)18)20(3)9-11-24(21,22)14-6-4-13(12-19)5-7-14/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyZJGHUXRTLFXBMS-BRWVUGGUSA-N
MW348.47 g/mol
LogP2.08
Rot. Bonds5

About 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile

4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile (PubChem CID 129426913) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile
PubChem CID129426913
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile
SMILESCN(CCS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C18H24N2O3S/c1-18(2)16(15-8-10-23-17(15)18)20(3)9-11-24(21,22)14-6-4-13(12-19)5-7-14/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyZJGHUXRTLFXBMS-BRWVUGGUSA-N
XLogP2.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile?
The IUPAC name of 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile (CID 129426913) is 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile.
What is the SMILES notation for 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile?
The canonical SMILES for 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile is CN(CCS(=O)(=O)c1ccc(C#N)cc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile?
The InChIKey is ZJGHUXRTLFXBMS-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-18(2)16(15-8-10-23-17(15)18)20(3)9-11-24(21,22)14-6-4-13(12-19)5-7-14/h4-7,15-17H,8-11H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile?
4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile has a molecular weight of 348.47 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-methylamino]ethylsulfonyl]benzonitrile is sourced from PubChem (CID 129426913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).