N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H24N6O3S2 — CID 3592993

About N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3592993) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 3592993
• Molecular Formula: C21H24N6O3S2
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.14
• IUPAC Name: N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nnc1-c1ccccn1
• InChI: InChI=1S/C21H24N6O3S2/c1-5-12-27-20(17-8-6-7-11-22-17)24-25-21(27)31-14-19(28)23-18-13-16(10-9-15(18)2)32(29,30)26(3)4/h5-11,13H,1,12,14H2,2-4H3,(H,23,28)
• InChIKey: LHOSKJMYNDQWAF-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.60
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3592993) is N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)nnc1-c1ccccn1.

What is the InChIKey of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The InChIKey is LHOSKJMYNDQWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c1-5-12-27-20(17-8-6-7-11-22-17)24-25-21(27)31-14-19(28)23-18-13-16(10-9-15(18)2)32(29,30)26(3)4/h5-11,13H,1,12,14H2,2-4H3,(H,23,28).

What are the key properties of N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 472.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3592993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).