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

C22H22Cl2IN5O2S — CID 126358702

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

3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126358702) has the molecular formula C22H22Cl2IN5O2S and a molecular weight of 618.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126358702
• Molecular Formula: C22H22Cl2IN5O2S
• Molecular Weight: 618.33 g/mol
• Exact Mass: 616.99
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C
• InChI: InChI=1S/C22H22Cl2IN5O2S/c1-11-7-15(25)8-12(2)19(11)27-18(31)10-33-22-29-28-20(30(22)4)13(3)26-21(32)14-5-6-16(23)17(24)9-14/h5-9,13H,10H2,1-4H3,(H,26,32)(H,27,31)/t13-/m1/s1
• InChIKey: YLJPVXVQSCIQQU-CYBMUJFWSA-N
• XLogP: 5.57
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.33
LogP ≤ 5	5.57
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 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126358702) is 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1cc(I)cc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C.

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

The InChIKey is YLJPVXVQSCIQQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22Cl2IN5O2S/c1-11-7-15(25)8-12(2)19(11)27-18(31)10-33-22-29-28-20(30(22)4)13(3)26-21(32)14-5-6-16(23)17(24)9-14/h5-9,13H,10H2,1-4H3,(H,26,32)(H,27,31)/t13-/m1/s1.

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

3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 618.33 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126358702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).