1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C24H28F3N3O6S — CID 146061864

About 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061864) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061864
• Molecular Formula: C24H28F3N3O6S
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.17
• IUPAC Name: 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC(C)C)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N3O4S.C2HF3O2/c1-14(2)23-21(27)22(11-12-22)17-6-8-18(9-7-17)25-30(28,29)20-13-15(3)5-10-19(20)24-16(4)26;3-2(4,5)1(6)7/h5-10,13-14,25H,11-12H2,1-4H3,(H,23,27)(H,24,26);(H,6,7)
• InChIKey: MVTHIGRCEDGRNJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 141.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061864) is 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC(C)C)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is MVTHIGRCEDGRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.C2HF3O2/c1-14(2)23-21(27)22(11-12-22)17-6-8-18(9-7-17)25-30(28,29)20-13-15(3)5-10-19(20)24-16(4)26;3-2(4,5)1(6)7/h5-10,13-14,25H,11-12H2,1-4H3,(H,23,27)(H,24,26);(H,6,7).

What are the key properties of 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.56 g/mol, XLogP of 3.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-acetamido-5-methylphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).