ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate

C20H20BrNO4S — CID 130205049

IUPACethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H20BrNO4S/c1-2-26-20(23)17-11-13-22(14-12-17)27(24,25)19-9-5-16(6-10-19)15-3-7-18(21)8-4-15/h3-11H,2,12-14H2,1H3
InChIKeyJORBBPJKEACTLP-UHFFFAOYSA-N
MW450.35 g/mol
LogP4.00
Rot. Bonds5

About ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 130205049) has the molecular formula C20H20BrNO4S and a molecular weight of 450.35 g/mol. Its IUPAC name is ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID130205049
Molecular FormulaC20H20BrNO4S
Molecular Weight450.35 g/mol
Exact Mass449.03
IUPAC Nameethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C20H20BrNO4S/c1-2-26-20(23)17-11-13-22(14-12-17)27(24,25)19-9-5-16(6-10-19)15-3-7-18(21)8-4-15/h3-11H,2,12-14H2,1H3
InChIKeyJORBBPJKEACTLP-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
1-(4-bromophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20881524
N-hydroxy-1-[4-(4-hydroxyphenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 130204627
1-[1-[4-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 130205167
ethyl 1-methyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 566021
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
N-hydroxy-1-[4-[4-[2-(methylamino)ethylamino]phenyl]phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 167003334
ethyl (3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 1345678
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20881517
1-(4-bromophenyl)sulfonyl-4-ethoxypiperidine
CID 61217397

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate (CID 130205049) is ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is JORBBPJKEACTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4S/c1-2-26-20(23)17-11-13-22(14-12-17)27(24,25)19-9-5-16(6-10-19)15-3-7-18(21)8-4-15/h3-11H,2,12-14H2,1H3.
What are the key properties of ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 450.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 130205049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).