tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate

C26H32FN3O5S — CID 167299028

IUPACtert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H32FN3O5S/c1-26(2,3)35-25(31)29-13-8-14-34-20-9-7-10-21(16-20)36(32,33)30-18-19(17-28-4)15-24(30)22-11-5-6-12-23(22)27/h5-7,9-12,15-16,18,28H,8,13-14,17H2,1-4H3,(H,29,31)
InChIKeyCYPWCLPVCAWDGY-UHFFFAOYSA-N
MW517.62 g/mol
LogP4.54
Rot. Bonds10

About tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate

tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate (PubChem CID 167299028) has the molecular formula C26H32FN3O5S and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
PubChem CID167299028
Molecular FormulaC26H32FN3O5S
Molecular Weight517.62 g/mol
Exact Mass517.20
IUPAC Nametert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C26H32FN3O5S/c1-26(2,3)35-25(31)29-13-8-14-34-20-9-7-10-21(16-20)36(32,33)30-18-19(17-28-4)15-24(30)22-11-5-6-12-23(22)27/h5-7,9-12,15-16,18,28H,8,13-14,17H2,1-4H3,(H,29,31)
InChIKeyCYPWCLPVCAWDGY-UHFFFAOYSA-N
XLogP4.54
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310301
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
2-(2-fluorophenyl)-1-[3-(3-methoxypropoxy)phenyl]sulfonyl-4-methylpyrrole
CID 175482042
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
1-[5-(2-fluorophenyl)-1-[3-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310393
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate (CID 167299028) is tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate?
The InChIKey is CYPWCLPVCAWDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O5S/c1-26(2,3)35-25(31)29-13-8-14-34-20-9-7-10-21(16-20)36(32,33)30-18-19(17-28-4)15-24(30)22-11-5-6-12-23(22)27/h5-7,9-12,15-16,18,28H,8,13-14,17H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate has a molecular weight of 517.62 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate is sourced from PubChem (CID 167299028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).