N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

C28H34FN3O3S — CID 57467273

About N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide

N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 57467273) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
• PubChem CID: 57467273
• Molecular Formula: C28H34FN3O3S
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide
• SMILES: Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCCC2)CC3)c1
• InChI: InChI=1S/C28H34FN3O3S/c1-31-15-11-25(20-31)36(33,34)30-12-16-35-24-9-7-22-8-10-28(32-13-2-3-14-32)27(26(22)19-24)18-21-5-4-6-23(29)17-21/h4-7,9,11,15,17,19-20,27-28,30H,2-3,8,10,12-14,16,18H2,1H3
• InChIKey: HORKIIOMOKLGDS-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?

The IUPAC name of N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide (CID 57467273) is N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide.

What is the SMILES notation for N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?

The canonical SMILES for N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is Cn1ccc(S(=O)(=O)NCCOc2ccc3c(c2)C(Cc2cccc(F)c2)C(N2CCCC2)CC3)c1.

What is the InChIKey of N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?

The InChIKey is HORKIIOMOKLGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-31-15-11-25(20-31)36(33,34)30-12-16-35-24-9-7-22-8-10-28(32-13-2-3-14-32)27(26(22)19-24)18-21-5-4-6-23(29)17-21/h4-7,9,11,15,17,19-20,27-28,30H,2-3,8,10,12-14,16,18H2,1H3.

What are the key properties of N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide?

N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 511.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[8-[(3-fluorophenyl)methyl]-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 57467273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).