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

C17H22FNO4S — CID 131643216

IUPAC4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CCC2C1OCCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4S/c1-2-10-22-12-13-3-8-16-17(13)23-11-9-19(16)24(20,21)15-6-4-14(18)5-7-15/h2,4-7,13,16-17H,1,3,8-12H2
InChIKeyQKTRZPFMPHOOOW-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.20
Rot. Bonds6

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

4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 131643216) has the molecular formula C17H22FNO4S and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID131643216
Molecular FormulaC17H22FNO4S
Molecular Weight355.43 g/mol
Exact Mass355.13
IUPAC Name4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC=CCOCC1CCC2C1OCCN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4S/c1-2-10-22-12-13-3-8-16-17(13)23-11-9-19(16)24(20,21)15-6-4-14(18)5-7-15/h2,4-7,13,16-17H,1,3,8-12H2
InChIKeyQKTRZPFMPHOOOW-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methyl]-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131663256
[(4aR,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3,4-difluorophenyl)methanone
CID 124869052
[(4aR,7aR)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-4-ylmethanone
CID 133136249
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124869709
[(4aS,7S,7aS)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-2-ylmethanone
CID 97403483
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyrazin-2-ylmethanone
CID 131644061
[7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-8-ylmethanone
CID 134078285
(3aR,5S,7aR)-1-(4-fluorophenyl)sulfonyl-5-(methoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124789191
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
(4aS,7S,7aR)-4-[(4-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124781740
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 131643216) is 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C=CCOCC1CCC2C1OCCN2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is QKTRZPFMPHOOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4S/c1-2-10-22-12-13-3-8-16-17(13)23-11-9-19(16)24(20,21)15-6-4-14(18)5-7-15/h2,4-7,13,16-17H,1,3,8-12H2.
What are the key properties of 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 355.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 131643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).