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

C14H15FN2O3S — CID 63239528

IUPAC5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCOC3CCCC32)ccc1F
InChIInChI=1S/C14H15FN2O3S/c15-12-5-4-11(8-10(12)9-16)21(18,19)17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2
InChIKeyTZMOTVHVLBNTQO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.64
Rot. Bonds2

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

5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile (PubChem CID 63239528) has the molecular formula C14H15FN2O3S and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile
PubChem CID63239528
Molecular FormulaC14H15FN2O3S
Molecular Weight310.35 g/mol
Exact Mass310.08
IUPAC Name5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile
SMILESN#Cc1cc(S(=O)(=O)N2CCOC3CCCC32)ccc1F
InChIInChI=1S/C14H15FN2O3S/c15-12-5-4-11(8-10(12)9-16)21(18,19)17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2
InChIKeyTZMOTVHVLBNTQO-UHFFFAOYSA-N
XLogP1.64
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile?
The IUPAC name of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile (CID 63239528) is 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile is N#Cc1cc(S(=O)(=O)N2CCOC3CCCC32)ccc1F.
What is the InChIKey of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile?
The InChIKey is TZMOTVHVLBNTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S/c15-12-5-4-11(8-10(12)9-16)21(18,19)17-6-7-20-14-3-1-2-13(14)17/h4-5,8,13-14H,1-3,6-7H2.
What are the key properties of 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile?
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile has a molecular weight of 310.35 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-2-fluorobenzonitrile is sourced from PubChem (CID 63239528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).