4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane

C10H12Cl2N2O3S — CID 64608038

IUPAC4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCOCC1
InChIInChI=1S/C10H12Cl2N2O3S/c11-9-6-8(7-13-10(9)12)18(15,16)14-2-1-4-17-5-3-14/h6-7H,1-5H2
InChIKeyFKEIUAZNWIHFAR-UHFFFAOYSA-N
MW311.19 g/mol
LogP1.80
Rot. Bonds2

About 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane (PubChem CID 64608038) has the molecular formula C10H12Cl2N2O3S and a molecular weight of 311.19 g/mol. Its IUPAC name is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
PubChem CID64608038
Molecular FormulaC10H12Cl2N2O3S
Molecular Weight311.19 g/mol
Exact Mass309.99
IUPAC Name4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCOCC1
InChIInChI=1S/C10H12Cl2N2O3S/c11-9-6-8(7-13-10(9)12)18(15,16)14-2-1-4-17-5-3-14/h6-7H,1-5H2
InChIKeyFKEIUAZNWIHFAR-UHFFFAOYSA-N
XLogP1.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 51.80
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

1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2-dimethylmorpholine
CID 64607202
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-phenylpiperazine
CID 110295033
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-ethylmorpholine
CID 64623353
2-[4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-diazepan-1-yl]ethanol
CID 103833928
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-N,N-dimethylpiperidin-4-amine
CID 64606820
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 110295034
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
5-morpholin-4-ylsulfonylpyridine-2-thiolate
CID 7063956
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 64607076

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane?
The IUPAC name of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane (CID 64608038) is 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane?
The canonical SMILES for 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane is O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCOCC1.
What is the InChIKey of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane?
The InChIKey is FKEIUAZNWIHFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O3S/c11-9-6-8(7-13-10(9)12)18(15,16)14-2-1-4-17-5-3-14/h6-7H,1-5H2.
What are the key properties of 4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane?
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane has a molecular weight of 311.19 g/mol, XLogP of 1.80, 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]-1,4-oxazepane is sourced from PubChem (CID 64608038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).