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

C24H24BrCl2N5O2S — CID 124559228

About N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-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]ethyl]-2,4-dichlorobenzamide (PubChem CID 124559228) has the molecular formula C24H24BrCl2N5O2S and a molecular weight of 597.37 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]ethyl]-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]ethyl]-2,4-dichlorobenzamide
• PubChem CID: 124559228
• Molecular Formula: C24H24BrCl2N5O2S
• Molecular Weight: 597.37 g/mol
• Exact Mass: 595.02
• 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]ethyl]-2,4-dichlorobenzamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H24BrCl2N5O2S/c1-5-8-32-22(15(4)28-23(34)18-7-6-17(26)11-19(18)27)30-31-24(32)35-12-20(33)29-21-13(2)9-16(25)10-14(21)3/h5-7,9-11,15H,1,8,12H2,2-4H3,(H,28,34)(H,29,33)/t15-/m0/s1
• InChIKey: ZIQDBSXMOJYUJI-HNNXBMFYSA-N
• XLogP: 6.37
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.37
LogP ≤ 5	6.37
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]ethyl]-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]ethyl]-2,4-dichlorobenzamide (CID 124559228) is N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-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]ethyl]-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]ethyl]-2,4-dichlorobenzamide is C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.

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]ethyl]-2,4-dichlorobenzamide?

The InChIKey is ZIQDBSXMOJYUJI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24BrCl2N5O2S/c1-5-8-32-22(15(4)28-23(34)18-7-6-17(26)11-19(18)27)30-31-24(32)35-12-20(33)29-21-13(2)9-16(25)10-14(21)3/h5-7,9-11,15H,1,8,12H2,2-4H3,(H,28,34)(H,29,33)/t15-/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]ethyl]-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]ethyl]-2,4-dichlorobenzamide has a molecular weight of 597.37 g/mol, XLogP of 6.37, 9 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]ethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 124559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).