1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

C20H20BrNO3S — CID 155519018

IUPAC1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H20BrNO3S/c1-14-6-9-19(10-7-14)26(24,25)22-13-17(15(2)23)8-11-20(22)16-4-3-5-18(21)12-16/h3-10,12,20H,11,13H2,1-2H3/t20-/m0/s1
InChIKeyWGCNSYNFOCASOL-FQEVSTJZSA-N
MW434.36 g/mol
LogP4.41
Rot. Bonds4

About 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 155519018) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID155519018
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H20BrNO3S/c1-14-6-9-19(10-7-14)26(24,25)22-13-17(15(2)23)8-11-20(22)16-4-3-5-18(21)12-16/h3-10,12,20H,11,13H2,1-2H3/t20-/m0/s1
InChIKeyWGCNSYNFOCASOL-FQEVSTJZSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 155519018) is 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is WGCNSYNFOCASOL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-14-6-9-19(10-7-14)26(24,25)22-13-17(15(2)23)8-11-20(22)16-4-3-5-18(21)12-16/h3-10,12,20H,11,13H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 434.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 155519018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).