(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C14H23NO4S — CID 136582704

IUPAC(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H23NO4S/c16-14(12-9-11-5-6-13(12)19-11)15-20(17,18)8-7-10-3-1-2-4-10/h10-13H,1-9H2,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyAIKNGZXMYMDRDD-UPJWGTAASA-N
MW301.41 g/mol
LogP1.58
Rot. Bonds5

About (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 136582704) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID136582704
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C14H23NO4S/c16-14(12-9-11-5-6-13(12)19-11)15-20(17,18)8-7-10-3-1-2-4-10/h10-13H,1-9H2,(H,15,16)/t11-,12-,13+/m1/s1
InChIKeyAIKNGZXMYMDRDD-UPJWGTAASA-N
XLogP1.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 136582704) is (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(NS(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AIKNGZXMYMDRDD-UPJWGTAASA-N. The full InChI is InChI=1S/C14H23NO4S/c16-14(12-9-11-5-6-13(12)19-11)15-20(17,18)8-7-10-3-1-2-4-10/h10-13H,1-9H2,(H,15,16)/t11-,12-,13+/m1/s1.
What are the key properties of (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 301.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-(2-cyclopentylethylsulfonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 136582704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).