[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate

C19H18FN3O5S — CID 140530795

IUPAC[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C19H18FN3O5S/c1-21-19(24)28-12-13-9-17(16-7-4-8-22-18(16)20)23(11-13)29(25,26)15-6-3-5-14(10-15)27-2/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyHPWDEQFAZGCSRD-UHFFFAOYSA-N
MW419.43 g/mol
LogP2.79
Rot. Bonds6

About [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate

[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate (PubChem CID 140530795) has the molecular formula C19H18FN3O5S and a molecular weight of 419.43 g/mol. Its IUPAC name is [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
PubChem CID140530795
Molecular FormulaC19H18FN3O5S
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1
InChIInChI=1S/C19H18FN3O5S/c1-21-19(24)28-12-13-9-17(16-7-4-8-22-18(16)20)23(11-13)29(25,26)15-6-3-5-14(10-15)27-2/h3-11H,12H2,1-2H3,(H,21,24)
InChIKeyHPWDEQFAZGCSRD-UHFFFAOYSA-N
XLogP2.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67397796
1-[1-(3-fluoro-4-methylphenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
CID 67084101
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
[1-(3,4-difluorophenyl)sulfonyl-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 67398057
2,2-dimethylpropyl-[[5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67395876
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002
[5-(3-cyanophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl N-methylcarbamate
CID 140538105
1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate?
The IUPAC name of [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate (CID 140530795) is [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1cc(-c2cccnc2F)n(S(=O)(=O)c2cccc(OC)c2)c1.
What is the InChIKey of [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate?
The InChIKey is HPWDEQFAZGCSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S/c1-21-19(24)28-12-13-9-17(16-7-4-8-22-18(16)20)23(11-13)29(25,26)15-6-3-5-14(10-15)27-2/h3-11H,12H2,1-2H3,(H,21,24).
What are the key properties of [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate?
[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate has a molecular weight of 419.43 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 140530795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).