1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H22BrF3N2O6S2 — CID 146062148

About 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146062148) has the molecular formula C20H22BrF3N2O6S2 and a molecular weight of 587.44 g/mol. Its IUPAC name is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062148
• Molecular Formula: C20H22BrF3N2O6S2
• Molecular Weight: 587.44 g/mol
• Exact Mass: 586.01
• IUPAC Name: 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21BrN2O4S2.C2HF3O2/c1-25-12-2-11-20-17(22)18(9-10-18)13-3-5-14(6-4-13)21-27(23,24)16-8-7-15(19)26-16;3-2(4,5)1(6)7/h3-8,21H,2,9-12H2,1H3,(H,20,22);(H,6,7)
• InChIKey: YKWUPQKGMMZPAA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.44
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 146062148) is 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YKWUPQKGMMZPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2.C2HF3O2/c1-25-12-2-11-20-17(22)18(9-10-18)13-3-5-14(6-4-13)21-27(23,24)16-8-7-15(19)26-16;3-2(4,5)1(6)7/h3-8,21H,2,9-12H2,1H3,(H,20,22);(H,6,7).

What are the key properties of 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5-bromothiophen-2-yl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).