N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

C24H26BrCl2N5O2S — CID 126346845

About N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (PubChem CID 126346845) has the molecular formula C24H26BrCl2N5O2S and a molecular weight of 599.38 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• PubChem CID: 126346845
• Molecular Formula: C24H26BrCl2N5O2S
• Molecular Weight: 599.38 g/mol
• Exact Mass: 597.04
• IUPAC Name: N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• SMILES: Cc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)c1C
• InChI: InChI=1S/C24H26BrCl2N5O2S/c1-12(2)21(29-23(34)16-7-6-15(26)10-18(16)27)22-30-31-24(32(22)5)35-11-20(33)28-19-9-8-17(25)13(3)14(19)4/h6-10,12,21H,11H2,1-5H3,(H,28,33)(H,29,34)/t21-/m0/s1
• InChIKey: ANJQFGIBCFABKV-NRFANRHFSA-N
• XLogP: 6.36
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.38
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (CID 126346845) is N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is Cc1c(Br)ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2C)c1C.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The InChIKey is ANJQFGIBCFABKV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26BrCl2N5O2S/c1-12(2)21(29-23(34)16-7-6-15(26)10-18(16)27)22-30-31-24(32(22)5)35-11-20(33)28-19-9-8-17(25)13(3)14(19)4/h6-10,12,21H,11H2,1-5H3,(H,28,33)(H,29,34)/t21-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide has a molecular weight of 599.38 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126346845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).