N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide

C22H18BrClN2O2S — CID 45032147

IUPACN-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)Nc2ccc(Br)cc2)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H18BrClN2O2S/c1-13-11-14(2)25-22(29-12-19(27)15-3-7-17(24)8-4-15)20(13)21(28)26-18-9-5-16(23)6-10-18/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyMOCXESUTQHUDFL-UHFFFAOYSA-N
MW489.82 g/mol
LogP6.34
Rot. Bonds6

About N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide

N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide (PubChem CID 45032147) has the molecular formula C22H18BrClN2O2S and a molecular weight of 489.82 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
PubChem CID45032147
Molecular FormulaC22H18BrClN2O2S
Molecular Weight489.82 g/mol
Exact Mass488.00
IUPAC NameN-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
SMILESCc1cc(C)c(C(=O)Nc2ccc(Br)cc2)c(SCC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H18BrClN2O2S/c1-13-11-14(2)25-22(29-12-19(27)15-3-7-17(24)8-4-15)20(13)21(28)26-18-9-5-16(23)6-10-18/h3-11H,12H2,1-2H3,(H,26,28)
InChIKeyMOCXESUTQHUDFL-UHFFFAOYSA-N
XLogP6.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.82
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(4-chlorophenyl)-4,6-dimethylpyridine-3-carboxamide
CID 4862033
N-(3-chlorophenyl)-4,6-dimethyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 23609934
2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 23609883
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 749432
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609826
4,6-dimethyl-N-(4-methylphenyl)-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylpyridine-3-carboxamide
CID 40985933
N-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22781193
4,6-dimethyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 23609750
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 23609729
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135488914
2-chloro-N-(4-methoxyphenyl)-4,6-dimethylpyridine-3-carboxamide
CID 4862032
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide (CID 45032147) is N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide is Cc1cc(C)c(C(=O)Nc2ccc(Br)cc2)c(SCC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
The InChIKey is MOCXESUTQHUDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN2O2S/c1-13-11-14(2)25-22(29-12-19(27)15-3-7-17(24)8-4-15)20(13)21(28)26-18-9-5-16(23)6-10-18/h3-11H,12H2,1-2H3,(H,26,28).
What are the key properties of N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide?
N-(4-bromophenyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide has a molecular weight of 489.82 g/mol, XLogP of 6.34, 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-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 45032147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).