1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C21H21ClF4N2O5S — CID 146062380

About 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062380) has the molecular formula C21H21ClF4N2O5S and a molecular weight of 524.92 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062380
• Molecular Formula: C21H21ClF4N2O5S
• Molecular Weight: 524.92 g/mol
• Exact Mass: 524.08
• IUPAC Name: 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20ClFN2O3S.C2HF3O2/c1-2-11-22-18(24)19(9-10-19)13-3-5-14(6-4-13)23-27(25,26)15-7-8-17(21)16(20)12-15;3-2(4,5)1(6)7/h3-8,12,23H,2,9-11H2,1H3,(H,22,24);(H,6,7)
• InChIKey: BIGJRHFMEZLBAP-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.92
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062380) is 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is CCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is BIGJRHFMEZLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3S.C2HF3O2/c1-2-11-22-18(24)19(9-10-19)13-3-5-14(6-4-13)23-27(25,26)15-7-8-17(21)16(20)12-15;3-2(4,5)1(6)7/h3-8,12,23H,2,9-11H2,1H3,(H,22,24);(H,6,7).

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

1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]phenyl]-N-propylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).