N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

C26H28BrCl2N5O2S — CID 126362330

About N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide

N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (PubChem CID 126362330) has the molecular formula C26H28BrCl2N5O2S and a molecular weight of 625.42 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• PubChem CID: 126362330
• Molecular Formula: C26H28BrCl2N5O2S
• Molecular Weight: 625.42 g/mol
• Exact Mass: 623.05
• IUPAC Name: N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C26H28BrCl2N5O2S/c1-6-9-34-24(22(14(2)3)31-25(36)19-8-7-18(28)12-20(19)29)32-33-26(34)37-13-21(35)30-23-15(4)10-17(27)11-16(23)5/h6-8,10-12,14,22H,1,9,13H2,2-5H3,(H,30,35)(H,31,36)/t22-/m0/s1
• InChIKey: IPZFPAHULRLVOF-QFIPXVFZSA-N
• XLogP: 7.01
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide (CID 126362330) is N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C.

What is the InChIKey of N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The InChIKey is IPZFPAHULRLVOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28BrCl2N5O2S/c1-6-9-34-24(22(14(2)3)31-25(36)19-8-7-18(28)12-20(19)29)32-33-26(34)37-13-21(35)30-23-15(4)10-17(27)11-16(23)5/h6-8,10-12,14,22H,1,9,13H2,2-5H3,(H,30,35)(H,31,36)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide has a molecular weight of 625.42 g/mol, XLogP of 7.01, 10 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-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126362330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).