1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

C13H15BrClNO3S — CID 114393249

IUPAC1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClNO3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-3-2-11(14)8-12(13)15/h2-4,8H,5-7,9H2,1H3
InChIKeyIMOXFSIHPIKDSM-UHFFFAOYSA-N
MW380.69 g/mol
LogP3.07
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine

1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (PubChem CID 114393249) has the molecular formula C13H15BrClNO3S and a molecular weight of 380.69 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
PubChem CID114393249
Molecular FormulaC13H15BrClNO3S
Molecular Weight380.69 g/mol
Exact Mass378.96
IUPAC Name1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
SMILESCOCC1=CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H15BrClNO3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-3-2-11(14)8-12(13)15/h2-4,8H,5-7,9H2,1H3
InChIKeyIMOXFSIHPIKDSM-UHFFFAOYSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine (CID 114393249) is 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is COCC1=CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
The InChIKey is IMOXFSIHPIKDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-3-2-11(14)8-12(13)15/h2-4,8H,5-7,9H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine?
1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine has a molecular weight of 380.69 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)sulfonyl-4-(methoxymethyl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 114393249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).