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

C12H14Cl2N2O3S — CID 64607076

IUPAC4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCOC2CCCC21
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-6-8(7-15-12(9)14)20(17,18)16-4-5-19-11-3-1-2-10(11)16/h6-7,10-11H,1-5H2
InChIKeyBMTDBRMUQYEAFS-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.33
Rot. Bonds2

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

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 64607076) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID64607076
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCOC2CCCC21
InChIInChI=1S/C12H14Cl2N2O3S/c13-9-6-8(7-15-12(9)14)20(17,18)16-4-5-19-11-3-1-2-10(11)16/h6-7,10-11H,1-5H2
InChIKeyBMTDBRMUQYEAFS-UHFFFAOYSA-N
XLogP2.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62158231
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62152943
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045053
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-ethylmorpholine
CID 64623353
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
CID 64608038
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 64606663
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95574865

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 64607076) is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCOC2CCCC21.
What is the InChIKey of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BMTDBRMUQYEAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c13-9-6-8(7-15-12(9)14)20(17,18)16-4-5-19-11-3-1-2-10(11)16/h6-7,10-11H,1-5H2.
What are the key properties of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 337.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 64607076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).