1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine

C22H20BrF5N2O3S2 — CID 90930433

About 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine

1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine (PubChem CID 90930433) has the molecular formula C22H20BrF5N2O3S2 and a molecular weight of 599.44 g/mol. Its IUPAC name is 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine.

Molecular Properties

• Compound Name: 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine
• PubChem CID: 90930433
• Molecular Formula: C22H20BrF5N2O3S2
• Molecular Weight: 599.44 g/mol
• Exact Mass: 598.00
• IUPAC Name: 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine
• SMILES: O=S(O)N(CC(Cc1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)C1)c1sc2ccccc2c1Br
• InChI: InChI=1S/C22H20BrF5N2O3S2/c23-19-17-3-1-2-4-18(17)34-20(19)30(35(31)32)12-15(29-10-9-21(24,25)13-29)11-14-5-7-16(8-6-14)33-22(26,27)28/h1-8,15H,9-13H2,(H,31,32)
• InChIKey: YNSWYKHSEIUYSD-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.44
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine?

The IUPAC name of 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine (CID 90930433) is 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine.

What is the SMILES notation for 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine?

The canonical SMILES for 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine is O=S(O)N(CC(Cc1ccc(OC(F)(F)F)cc1)N1CCC(F)(F)C1)c1sc2ccccc2c1Br.

What is the InChIKey of 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine?

The InChIKey is YNSWYKHSEIUYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF5N2O3S2/c23-19-17-3-1-2-4-18(17)34-20(19)30(35(31)32)12-15(29-10-9-21(24,25)13-29)11-14-5-7-16(8-6-14)33-22(26,27)28/h1-8,15H,9-13H2,(H,31,32).

What are the key properties of 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine?

1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine has a molecular weight of 599.44 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3-bromo-1-benzothiophen-2-yl)-sulfinoamino]-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]-3,3-difluoropyrrolidine is sourced from PubChem (CID 90930433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).