4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile

C14H16N2O3S — CID 61356550

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOC3CCCC32)cc1
InChIInChI=1S/C14H16N2O3S/c15-10-11-4-6-12(7-5-11)20(17,18)16-8-9-19-14-3-1-2-13(14)16/h4-7,13-14H,1-3,8-9H2
InChIKeyIYSMXJHBYKZAAL-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.50
Rot. Bonds2

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile (PubChem CID 61356550) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
PubChem CID61356550
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCOC3CCCC32)cc1
InChIInChI=1S/C14H16N2O3S/c15-10-11-4-6-12(7-5-11)20(17,18)16-8-9-19-14-3-1-2-13(14)16/h4-7,13-14H,1-3,8-9H2
InChIKeyIYSMXJHBYKZAAL-UHFFFAOYSA-N
XLogP1.50
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile (CID 61356550) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCOC3CCCC32)cc1.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile?
The InChIKey is IYSMXJHBYKZAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-10-11-4-6-12(7-5-11)20(17,18)16-8-9-19-14-3-1-2-13(14)16/h4-7,13-14H,1-3,8-9H2.
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile has a molecular weight of 292.36 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile is sourced from PubChem (CID 61356550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).