tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C28H34FN3O7S — CID 90168926

About tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 90168926) has the molecular formula C28H34FN3O7S and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 90168926
• Molecular Formula: C28H34FN3O7S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.21
• IUPAC Name: tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
• SMILES: CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NCCCO)c2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H34FN3O7S/c1-28(2,3)39-27(35)31(4)17-20-15-25(23-11-5-6-12-24(23)29)32(18-20)40(36,37)22-10-7-9-21(16-22)38-19-26(34)30-13-8-14-33/h5-7,9-12,15-16,18,33H,8,13-14,17,19H2,1-4H3,(H,30,34)
• InChIKey: FUHHOBCYPQQJQI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 90168926) is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCC(=O)NCCCO)c2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

The InChIKey is FUHHOBCYPQQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O7S/c1-28(2,3)39-27(35)31(4)17-20-15-25(23-11-5-6-12-24(23)29)32(18-20)40(36,37)22-10-7-9-21(16-22)38-19-26(34)30-13-8-14-33/h5-7,9-12,15-16,18,33H,8,13-14,17,19H2,1-4H3,(H,30,34).

What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 575.66 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 90168926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).