3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide

C21H18BrFN2O3S — CID 21007624

IUPAC3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
SMILESCc1cc(S(=O)(=O)C(CNC(=O)c2cccc(Br)c2)c2cccnc2)ccc1F
InChIInChI=1S/C21H18BrFN2O3S/c1-14-10-18(7-8-19(14)23)29(27,28)20(16-5-3-9-24-12-16)13-25-21(26)15-4-2-6-17(22)11-15/h2-12,20H,13H2,1H3,(H,25,26)
InChIKeyYLYGCXGLINMKEB-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.24
Rot. Bonds6

About 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide

3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide (PubChem CID 21007624) has the molecular formula C21H18BrFN2O3S and a molecular weight of 477.36 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
PubChem CID21007624
Molecular FormulaC21H18BrFN2O3S
Molecular Weight477.36 g/mol
Exact Mass476.02
IUPAC Name3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
SMILESCc1cc(S(=O)(=O)C(CNC(=O)c2cccc(Br)c2)c2cccnc2)ccc1F
InChIInChI=1S/C21H18BrFN2O3S/c1-14-10-18(7-8-19(14)23)29(27,28)20(16-5-3-9-24-12-16)13-25-21(26)15-4-2-6-17(22)11-15/h2-12,20H,13H2,1H3,(H,25,26)
InChIKeyYLYGCXGLINMKEB-UHFFFAOYSA-N
XLogP4.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 38997861
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3-fluorobenzamide
CID 9157535
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-2-methylbenzamide
CID 38997835
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-3,4,5-trimethoxybenzamide
CID 21007633
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]-3-methylbenzamide
CID 9153392
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9155547
N-[2-(4-chlorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 21002140
4-fluoro-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzenesulfonamide
CID 20996520
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]benzamide
CID 9153361
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]butane-1-sulfonamide
CID 21007653
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 21007644
N-[(2S)-2-(4-propan-2-ylphenyl)sulfonyl-2-pyridin-3-ylethyl]pyridine-3-carboxamide
CID 9157955

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide (CID 21007624) is 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide is Cc1cc(S(=O)(=O)C(CNC(=O)c2cccc(Br)c2)c2cccnc2)ccc1F.
What is the InChIKey of 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide?
The InChIKey is YLYGCXGLINMKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O3S/c1-14-10-18(7-8-19(14)23)29(27,28)20(16-5-3-9-24-12-16)13-25-21(26)15-4-2-6-17(22)11-15/h2-12,20H,13H2,1H3,(H,25,26).
What are the key properties of 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide?
3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide has a molecular weight of 477.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide is sourced from PubChem (CID 21007624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).