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

C23H24Cl2IN5O2S — CID 126358035

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

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126358035) has the molecular formula C23H24Cl2IN5O2S and a molecular weight of 632.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126358035
• Molecular Formula: C23H24Cl2IN5O2S
• Molecular Weight: 632.36 g/mol
• Exact Mass: 631.01
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H24Cl2IN5O2S/c1-5-31-21(14(4)27-22(33)17-7-6-15(24)10-18(17)25)29-30-23(31)34-11-19(32)28-20-12(2)8-16(26)9-13(20)3/h6-10,14H,5,11H2,1-4H3,(H,27,33)(H,28,32)/t14-/m0/s1
• InChIKey: YPAORTDDLHZVCW-AWEZNQCLSA-N
• XLogP: 6.05
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.36
LogP ≤ 5	6.05
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-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126358035) is 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is YPAORTDDLHZVCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24Cl2IN5O2S/c1-5-31-21(14(4)27-22(33)17-7-6-15(24)10-18(17)25)29-30-23(31)34-11-19(32)28-20-12(2)8-16(26)9-13(20)3/h6-10,14H,5,11H2,1-4H3,(H,27,33)(H,28,32)/t14-/m0/s1.

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

2,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 632.36 g/mol, XLogP of 6.05, 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-[4-ethyl-5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126358035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).