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

C11H14Cl2N2O2S — CID 4730925

IUPAC1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C11H14Cl2N2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2
InChIKeySUVYKSDGOFEYMM-UHFFFAOYSA-N
MW309.22 g/mol
LogP2.95
Rot. Bonds2

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

1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane (PubChem CID 4730925) has the molecular formula C11H14Cl2N2O2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane.

Molecular Properties

Compound Name1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
PubChem CID4730925
Molecular FormulaC11H14Cl2N2O2S
Molecular Weight309.22 g/mol
Exact Mass308.02
IUPAC Name1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
SMILESO=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C11H14Cl2N2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2
InChIKeySUVYKSDGOFEYMM-UHFFFAOYSA-N
XLogP2.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,4-oxazepane
CID 64608038
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
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-methyl-1,4-oxazepane
CID 64608037
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-phenylpiperazine
CID 110295033
2,3-dichloro-5-(3-methylpyrrolidin-1-yl)sulfonylpyridine
CID 64608977
(3R)-1-[(5,6-dichloro-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 103834699
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 110295034
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2-ethylmorpholine
CID 64623353
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2-dimethylmorpholine
CID 64607202
2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856893
3-chloro-2-(3,6-dihydro-2H-pyridin-1-yl)-5-pyrrolidin-1-ylsulfonylpyridine
CID 136574904

Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane?
The IUPAC name of 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane (CID 4730925) is 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane.
What is the SMILES notation for 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane?
The canonical SMILES for 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane is O=S(=O)(c1cnc(Cl)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane?
The InChIKey is SUVYKSDGOFEYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2O2S/c12-10-7-9(8-14-11(10)13)18(16,17)15-5-3-1-2-4-6-15/h7-8H,1-6H2.
What are the key properties of 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane?
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane has a molecular weight of 309.22 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane is sourced from PubChem (CID 4730925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).