4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C14H17ClFNO3S — CID 79177253

IUPAC4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(c1ccc(CCl)cc1F)N1CCOC2CCCC21
InChIInChI=1S/C14H17ClFNO3S/c15-9-10-4-5-14(11(16)8-10)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9H2
InChIKeyYDQIHMWYBHTGOD-UHFFFAOYSA-N
MW333.81 g/mol
LogP2.51
Rot. Bonds3

About 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 79177253) has the molecular formula C14H17ClFNO3S and a molecular weight of 333.81 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID79177253
Molecular FormulaC14H17ClFNO3S
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(c1ccc(CCl)cc1F)N1CCOC2CCCC21
InChIInChI=1S/C14H17ClFNO3S/c15-9-10-4-5-14(11(16)8-10)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9H2
InChIKeyYDQIHMWYBHTGOD-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 79177253) is 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is O=S(=O)(c1ccc(CCl)cc1F)N1CCOC2CCCC21.
What is the InChIKey of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is YDQIHMWYBHTGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3S/c15-9-10-4-5-14(11(16)8-10)21(18,19)17-6-7-20-13-3-1-2-12(13)17/h4-5,8,12-13H,1-3,6-7,9H2.
What are the key properties of 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 333.81 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 79177253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).