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

C27H33F3N2O5S — CID 146061943

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

N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061943) has the molecular formula C27H33F3N2O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061943
• Molecular Formula: C27H33F3N2O5S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NC4CCCCCC4)CC3)cc2)c(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N2O3S.C2HF3O2/c1-18-9-14-23(19(2)17-18)31(29,30)27-22-12-10-20(11-13-22)25(15-16-25)24(28)26-21-7-5-3-4-6-8-21;3-2(4,5)1(6)7/h9-14,17,21,27H,3-8,15-16H2,1-2H3,(H,26,28);(H,6,7)
• InChIKey: JGTRGGJIYCRSNT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061943) is N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NC4CCCCCC4)CC3)cc2)c(C)c1.O=C(O)C(F)(F)F.

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

The InChIKey is JGTRGGJIYCRSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S.C2HF3O2/c1-18-9-14-23(19(2)17-18)31(29,30)27-22-12-10-20(11-13-22)25(15-16-25)24(28)26-21-7-5-3-4-6-8-21;3-2(4,5)1(6)7/h9-14,17,21,27H,3-8,15-16H2,1-2H3,(H,26,28);(H,6,7).

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

N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.63 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cycloheptyl-1-[4-[(2,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).