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

C24H29F3N2O6S — CID 146061782

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

1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146061782) has the molecular formula C24H29F3N2O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146061782
• Molecular Formula: C24H29F3N2O6S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.17
• IUPAC Name: 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCCC(C)C)CC3)cc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H28N2O4S.C2HF3O2/c1-16(2)12-15-23-21(25)22(13-14-22)17-4-6-18(7-5-17)24-29(26,27)20-10-8-19(28-3)9-11-20;3-2(4,5)1(6)7/h4-11,16,24H,12-15H2,1-3H3,(H,23,25);(H,6,7)
• InChIKey: XQVIQZCPFCMFJW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146061782) is 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(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 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XQVIQZCPFCMFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S.C2HF3O2/c1-16(2)12-15-23-21(25)22(13-14-22)17-4-6-18(7-5-17)24-29(26,27)20-10-8-19(28-3)9-11-20;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 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 530.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-(3-methylbutyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).