4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C22H23ClIN5O2S — CID 1304110

About 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 1304110) has the molecular formula C22H23ClIN5O2S and a molecular weight of 583.88 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 1304110
• Molecular Formula: C22H23ClIN5O2S
• Molecular Weight: 583.88 g/mol
• Exact Mass: 583.03
• IUPAC Name: 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C
• InChI: InChI=1S/C22H23ClIN5O2S/c1-13(2)19(26-21(31)14-4-6-15(23)7-5-14)20-27-28-22(29(20)3)32-12-18(30)25-17-10-8-16(24)9-11-17/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,26,31)/t19-/m0/s1
• InChIKey: DFOJWICTCKQCNW-IBGZPJMESA-N
• XLogP: 4.93
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.88
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 1304110) is 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C.

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

The InChIKey is DFOJWICTCKQCNW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClIN5O2S/c1-13(2)19(26-21(31)14-4-6-15(23)7-5-14)20-27-28-22(29(20)3)32-12-18(30)25-17-10-8-16(24)9-11-17/h4-11,13,19H,12H2,1-3H3,(H,25,30)(H,26,31)/t19-/m0/s1.

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

4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 583.88 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 1304110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).