4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide

C23H22BrN3O3S — CID 40774853

IUPAC4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c24-19-8-6-17(7-9-19)23(28)26-20-10-12-21(13-11-20)31(29,30)27-15-2-1-5-22(27)18-4-3-14-25-16-18/h3-4,6-14,16,22H,1-2,5,15H2,(H,26,28)/t22-/m0/s1
InChIKeyYBQUYQZDXDFJJN-QFIPXVFZSA-N
MW500.42 g/mol
LogP5.01
Rot. Bonds5

About 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide

4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide (PubChem CID 40774853) has the molecular formula C23H22BrN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
PubChem CID40774853
Molecular FormulaC23H22BrN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.06
IUPAC Name4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H22BrN3O3S/c24-19-8-6-17(7-9-19)23(28)26-20-10-12-21(13-11-20)31(29,30)27-15-2-1-5-22(27)18-4-3-14-25-16-18/h3-4,6-14,16,22H,1-2,5,15H2,(H,26,28)/t22-/m0/s1
InChIKeyYBQUYQZDXDFJJN-QFIPXVFZSA-N
XLogP5.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048774
N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 659759
3-methoxy-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 3622156
4-methyl-3-nitro-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048759
2-methoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40607024
2-ethoxy-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 40774857
3-phenyl-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 5182057
2-chloro-5-nitro-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41048753
2-oxo-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]chromene-3-carboxamide
CID 41048784
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]pyridine-3-carboxamide
CID 6467830
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide (CID 40774853) is 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
The InChIKey is YBQUYQZDXDFJJN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22BrN3O3S/c24-19-8-6-17(7-9-19)23(28)26-20-10-12-21(13-11-20)31(29,30)27-15-2-1-5-22(27)18-4-3-14-25-16-18/h3-4,6-14,16,22H,1-2,5,15H2,(H,26,28)/t22-/m0/s1.
What are the key properties of 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide?
4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide has a molecular weight of 500.42 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[(2S)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]benzamide is sourced from PubChem (CID 40774853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).