N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

C23H18BrN3O2S — CID 112790084

IUPACN-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H18BrN3O2S/c1-15-11-17(24)9-10-20(15)27-23(29)19-7-2-3-8-21(19)30-14-22(28)26-18-6-4-5-16(12-18)13-25/h2-12H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyXEKJVEXZLQLLHM-UHFFFAOYSA-N
MW480.39 g/mol
LogP5.61
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide

N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 112790084) has the molecular formula C23H18BrN3O2S and a molecular weight of 480.39 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID112790084
Molecular FormulaC23H18BrN3O2S
Molecular Weight480.39 g/mol
Exact Mass479.03
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C23H18BrN3O2S/c1-15-11-17(24)9-10-20(15)27-23(29)19-7-2-3-8-21(19)30-14-22(28)26-18-6-4-5-16(12-18)13-25/h2-12H,14H2,1H3,(H,26,28)(H,27,29)
InChIKeyXEKJVEXZLQLLHM-UHFFFAOYSA-N
XLogP5.61
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.39
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)benzamide
CID 112760767
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
N-(4-bromo-2-methylphenyl)-2-ethylsulfanylbenzamide
CID 4631177
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 112768763
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-(2-methylcyclohexyl)benzamide
CID 78770136
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 79126956
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 26002576
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide (CID 112790084) is N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is Cc1cc(Br)ccc1NC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is XEKJVEXZLQLLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN3O2S/c1-15-11-17(24)9-10-20(15)27-23(29)19-7-2-3-8-21(19)30-14-22(28)26-18-6-4-5-16(12-18)13-25/h2-12H,14H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide?
N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 480.39 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 112790084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).