2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

C19H18BrCl2N5O3S2 — CID 100794741

About 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (PubChem CID 100794741) has the molecular formula C19H18BrCl2N5O3S2 and a molecular weight of 579.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• PubChem CID: 100794741
• Molecular Formula: C19H18BrCl2N5O3S2
• Molecular Weight: 579.33 g/mol
• Exact Mass: 576.94
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C19H18BrCl2N5O3S2/c20-14-2-5-16(6-3-14)32(29,30)27(10-13-1-4-15(21)9-17(13)22)11-18(28)23-7-8-31-19-24-12-25-26-19/h1-6,9,12H,7-8,10-11H2,(H,23,28)(H,24,25,26)
• InChIKey: HDHIQGXRXCUJCV-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.33
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide (CID 100794741) is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCSc1ncn[nH]1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?

The InChIKey is HDHIQGXRXCUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N5O3S2/c20-14-2-5-16(6-3-14)32(29,30)27(10-13-1-4-15(21)9-17(13)22)11-18(28)23-7-8-31-19-24-12-25-26-19/h1-6,9,12H,7-8,10-11H2,(H,23,28)(H,24,25,26).

What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide?

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide has a molecular weight of 579.33 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 100794741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).