2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide

C21H17BrClN3O2S — CID 55799391

IUPAC2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrClN3O2S/c1-2-19(27)25-14-7-10-17(23)18(12-14)26-20(28)16-4-3-11-24-21(16)29-15-8-5-13(22)6-9-15/h3-12H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeyMYELUEMCKIIAPG-UHFFFAOYSA-N
MW490.81 g/mol
LogP6.25
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide (PubChem CID 55799391) has the molecular formula C21H17BrClN3O2S and a molecular weight of 490.81 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide
PubChem CID55799391
Molecular FormulaC21H17BrClN3O2S
Molecular Weight490.81 g/mol
Exact Mass488.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C21H17BrClN3O2S/c1-2-19(27)25-14-7-10-17(23)18(12-14)26-20(28)16-4-3-11-24-21(16)29-15-8-5-13(22)6-9-15/h3-12H,2H2,1H3,(H,25,27)(H,26,28)
InChIKeyMYELUEMCKIIAPG-UHFFFAOYSA-N
XLogP6.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.81
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(4-chloro-2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 55330294
N-[2-chloro-5-(propanoylamino)phenyl]quinoline-4-carboxamide
CID 171686511
methyl 4-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-3-methylbenzoate
CID 55538146
3,5-dibromo-N-[2-chloro-5-(propanoylamino)phenyl]-2-methoxybenzamide
CID 17117679
2-cyclopentylsulfanyl-N-[2-methyl-5-(propanoylamino)phenyl]pyridine-3-carboxamide
CID 55872571
N-(5-acetamido-2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55917121
N-[2-chloro-5-(propanoylamino)phenyl]-2-nitrobenzamide
CID 895181
ethyl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 55333477
N-[2-chloro-5-(propanoylamino)phenyl]-2-phenoxybenzamide
CID 55799168
N-(4-chloro-2-fluorophenyl)-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 9097470
2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
N-butan-2-yl-2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 4784859

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide (CID 55799391) is 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2Sc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide?
The InChIKey is MYELUEMCKIIAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O2S/c1-2-19(27)25-14-7-10-17(23)18(12-14)26-20(28)16-4-3-11-24-21(16)29-15-8-5-13(22)6-9-15/h3-12H,2H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide has a molecular weight of 490.81 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[2-chloro-5-(propanoylamino)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).