2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C22H26ClN5O4S2 — CID 100797076

About 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100797076) has the molecular formula C22H26ClN5O4S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• PubChem CID: 100797076
• Molecular Formula: C22H26ClN5O4S2
• Molecular Weight: 524.07 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
• SMILES: COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1n[nH]c(C)n1)c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H26ClN5O4S2/c1-14-5-8-19(32-4)20(11-14)34(30,31)28(17-7-6-15(2)18(23)12-17)13-21(29)24-9-10-33-22-25-16(3)26-27-22/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,29)(H,25,26,27)
• InChIKey: BZSFYLASDFJTLQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.07
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The IUPAC name of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100797076) is 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The canonical SMILES for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCSc1n[nH]c(C)n1)c1ccc(C)c(Cl)c1.

What is the InChIKey of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

The InChIKey is BZSFYLASDFJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S2/c1-14-5-8-19(32-4)20(11-14)34(30,31)28(17-7-6-15(2)18(23)12-17)13-21(29)24-9-10-33-22-25-16(3)26-27-22/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,29)(H,25,26,27).

What are the key properties of 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?

2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 524.07 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-N-(2-methoxy-5-methylphenyl)sulfonyl-4-methylanilino)-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).