4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C16H16BrF3N2O3S2 — CID 142896224

About 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 142896224) has the molecular formula C16H16BrF3N2O3S2 and a molecular weight of 485.35 g/mol. Its IUPAC name is 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
• PubChem CID: 142896224
• Molecular Formula: C16H16BrF3N2O3S2
• Molecular Weight: 485.35 g/mol
• Exact Mass: 483.97
• IUPAC Name: 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)cs3)ccc2C(F)(F)F)C1
• InChI: InChI=1S/C16H16BrF3N2O3S2/c1-22-5-4-12(8-22)25-14-7-11(2-3-13(14)16(18,19)20)21-27(23,24)15-6-10(17)9-26-15/h2-3,6-7,9,12,21H,4-5,8H2,1H3/t12-/m1/s1
• InChIKey: QHVOINWNCVXREK-GFCCVEGCSA-N
• XLogP: 4.41
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.35
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The IUPAC name of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 142896224) is 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

What is the SMILES notation for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The canonical SMILES for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)cs3)ccc2C(F)(F)F)C1.

What is the InChIKey of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

The InChIKey is QHVOINWNCVXREK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrF3N2O3S2/c1-22-5-4-12(8-22)25-14-7-11(2-3-13(14)16(18,19)20)21-27(23,24)15-6-10(17)9-26-15/h2-3,6-7,9,12,21H,4-5,8H2,1H3/t12-/m1/s1.

What are the key properties of 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?

4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 485.35 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 142896224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).