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

C24H29F3N2O5S — CID 146061781

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

N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061781) has the molecular formula C24H29F3N2O5S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061781
• Molecular Formula: C24H29F3N2O5S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCC(C)C)CC3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N2O3S.C2HF3O2/c1-16(2)12-15-23-21(25)22(13-14-22)18-6-8-19(9-7-18)24-28(26,27)20-10-4-17(3)5-11-20;3-2(4,5)1(6)7/h4-11,16,24H,12-15H2,1-3H3,(H,23,25);(H,6,7)
• InChIKey: HUGQEDGLWRIJEH-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061781) is N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCC(C)C)CC3)cc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is HUGQEDGLWRIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.C2HF3O2/c1-16(2)12-15-23-21(25)22(13-14-22)18-6-8-19(9-7-18)24-28(26,27)20-10-4-17(3)5-11-20;3-2(4,5)1(6)7/h4-11,16,24H,12-15H2,1-3H3,(H,23,25);(H,6,7).

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

N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 514.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-1-[4-[(4-methylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).