2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H26Cl2IN5O2S — CID 126362383

About 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126362383) has the molecular formula C24H26Cl2IN5O2S and a molecular weight of 646.38 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126362383
• Molecular Formula: C24H26Cl2IN5O2S
• Molecular Weight: 646.38 g/mol
• Exact Mass: 645.02
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1C
• InChI: InChI=1S/C24H26Cl2IN5O2S/c1-12(2)20(29-23(34)17-7-6-15(25)10-18(17)26)22-30-31-24(32(22)5)35-11-19(33)28-21-13(3)8-16(27)9-14(21)4/h6-10,12,20H,11H2,1-5H3,(H,28,33)(H,29,34)/t20-/m0/s1
• InChIKey: JADCYNYZAAUDRP-FQEVSTJZSA-N
• XLogP: 6.20
• 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	646.38
LogP ≤ 5	6.20
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 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126362383) is 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)n1C.

What is the InChIKey of 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is JADCYNYZAAUDRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26Cl2IN5O2S/c1-12(2)20(29-23(34)17-7-6-15(25)10-18(17)26)22-30-31-24(32(22)5)35-11-19(33)28-21-13(3)8-16(27)9-14(21)4/h6-10,12,20H,11H2,1-5H3,(H,28,33)(H,29,34)/t20-/m0/s1.

What are the key properties of 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 646.38 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126362383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).