2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

C30H33FN6O4S — CID 3178271

About 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide

2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (PubChem CID 3178271) has the molecular formula C30H33FN6O4S and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• PubChem CID: 3178271
• Molecular Formula: C30H33FN6O4S
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
• SMILES: CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H33FN6O4S/c1-35(2)42(40,41)25-18-16-24(17-19-25)37(28(38)20-36-27-11-7-6-10-26(27)33-34-36)29(21-12-14-22(31)15-13-21)30(39)32-23-8-4-3-5-9-23/h6-7,10-19,23,29H,3-5,8-9,20H2,1-2H3,(H,32,39)
• InChIKey: WDZJKOARUFAKOE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide (CID 3178271) is 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is CN(C)S(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

The InChIKey is WDZJKOARUFAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4S/c1-35(2)42(40,41)25-18-16-24(17-19-25)37(28(38)20-36-27-11-7-6-10-26(27)33-34-36)29(21-12-14-22(31)15-13-21)30(39)32-23-8-4-3-5-9-23/h6-7,10-19,23,29H,3-5,8-9,20H2,1-2H3,(H,32,39).

What are the key properties of 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide?

2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide has a molecular weight of 592.70 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-[2-(benzotriazol-1-yl)acetyl]-4-(dimethylsulfamoyl)anilino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3178271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).