N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide

C27H19Br2N3OS — CID 3123152

IUPACN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H19Br2N3OS/c1-17(26(33)31-22-13-11-21(29)12-14-22)34-27-24(16-30)23(18-5-3-2-4-6-18)15-25(32-27)19-7-9-20(28)10-8-19/h2-15,17H,1H3,(H,31,33)
InChIKeyIRZFUGXYFUROPJ-UHFFFAOYSA-N
MW593.34 g/mol
LogP7.93
Rot. Bonds6

About N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide

N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide (PubChem CID 3123152) has the molecular formula C27H19Br2N3OS and a molecular weight of 593.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
PubChem CID3123152
Molecular FormulaC27H19Br2N3OS
Molecular Weight593.34 g/mol
Exact Mass590.96
IUPAC NameN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C27H19Br2N3OS/c1-17(26(33)31-22-13-11-21(29)12-14-22)34-27-24(16-30)23(18-5-3-2-4-6-18)15-25(32-27)19-7-9-20(28)10-8-19/h2-15,17H,1H3,(H,31,33)
InChIKeyIRZFUGXYFUROPJ-UHFFFAOYSA-N
XLogP7.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.34
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3165431
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
N-(4-bromophenyl)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]propanamide
CID 3355833
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3127704
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540
2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 3126912
(2S)-2-[(6-tert-butyl-3-cyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylpropanamide
CID 7083919
(2R)-2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 40582582
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3165382
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
(2R)-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99129928

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide (CID 3123152) is N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide is CC(Sc1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is IRZFUGXYFUROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Br2N3OS/c1-17(26(33)31-22-13-11-21(29)12-14-22)34-27-24(16-30)23(18-5-3-2-4-6-18)15-25(32-27)19-7-9-20(28)10-8-19/h2-15,17H,1H3,(H,31,33).
What are the key properties of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide?
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 593.34 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 3123152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).