1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine

C9H12ClN3O2S — CID 115969898

IUPAC1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCn1cnc(S(=O)(=O)N2CC=CCC2)c1Cl
InChIInChI=1S/C9H12ClN3O2S/c1-12-7-11-9(8(12)10)16(14,15)13-5-3-2-4-6-13/h2-3,7H,4-6H2,1H3
InChIKeyOQQWGSGKCLXECB-UHFFFAOYSA-N
MW261.73 g/mol
LogP1.02
Rot. Bonds2

About 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine

1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 115969898) has the molecular formula C9H12ClN3O2S and a molecular weight of 261.73 g/mol. Its IUPAC name is 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID115969898
Molecular FormulaC9H12ClN3O2S
Molecular Weight261.73 g/mol
Exact Mass261.03
IUPAC Name1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCn1cnc(S(=O)(=O)N2CC=CCC2)c1Cl
InChIInChI=1S/C9H12ClN3O2S/c1-12-7-11-9(8(12)10)16(14,15)13-5-3-2-4-6-13/h2-3,7H,4-6H2,1H3
InChIKeyOQQWGSGKCLXECB-UHFFFAOYSA-N
XLogP1.02
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine (CID 115969898) is 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine is Cn1cnc(S(=O)(=O)N2CC=CCC2)c1Cl.
What is the InChIKey of 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is OQQWGSGKCLXECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S/c1-12-7-11-9(8(12)10)16(14,15)13-5-3-2-4-6-13/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine?
1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 261.73 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115969898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).