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

C23H22Cl2IN5O2S — CID 124587080

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

2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124587080) has the molecular formula C23H22Cl2IN5O2S and a molecular weight of 630.34 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 124587080
• Molecular Formula: C23H22Cl2IN5O2S
• Molecular Weight: 630.34 g/mol
• Exact Mass: 628.99
• IUPAC Name: 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H22Cl2IN5O2S/c1-4-9-31-21(14(3)27-22(33)17-7-5-15(24)11-18(17)25)29-30-23(31)34-12-20(32)28-19-8-6-16(26)10-13(19)2/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1
• InChIKey: HCECNRRDBWAQKW-AWEZNQCLSA-N
• XLogP: 5.91
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.34
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124587080) is 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is HCECNRRDBWAQKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22Cl2IN5O2S/c1-4-9-31-21(14(3)27-22(33)17-7-5-15(24)11-18(17)25)29-30-23(31)34-12-20(32)28-19-8-6-16(26)10-13(19)2/h4-8,10-11,14H,1,9,12H2,2-3H3,(H,27,33)(H,28,32)/t14-/m0/s1.

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

2,4-dichloro-N-[(1S)-1-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 630.34 g/mol, XLogP of 5.91, 9 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-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124587080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).