N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H27F3N2O5S — CID 146061887

About N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061887) has the molecular formula C27H27F3N2O5S and a molecular weight of 548.58 g/mol. Its IUPAC name is N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061887
• Molecular Formula: C27H27F3N2O5S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCc4ccccc4)CC3)cc2)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H26N2O3S.C2HF3O2/c1-18-8-13-23(16-19(18)2)31(29,30)27-22-11-9-21(10-12-22)25(14-15-25)24(28)26-17-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,16,27H,14-15,17H2,1-2H3,(H,26,28);(H,6,7)
• InChIKey: XQQXFZOQWBALEK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061887) is N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCc4ccccc4)CC3)cc2)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XQQXFZOQWBALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S.C2HF3O2/c1-18-8-13-23(16-19(18)2)31(29,30)27-22-11-9-21(10-12-22)25(14-15-25)24(28)26-17-20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,16,27H,14-15,17H2,1-2H3,(H,26,28);(H,6,7).

What are the key properties of N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 548.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).