tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C23H25FN4O5S — CID 86631005

IUPACtert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccc(C=NO)c2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25FN4O5S/c1-23(2,3)33-22(29)27(4)14-16-11-20(19-9-5-7-17(12-26-30)21(19)24)28(15-16)34(31,32)18-8-6-10-25-13-18/h5-13,15,30H,14H2,1-4H3
InChIKeyBXCDUUCYPHPRQJ-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 86631005) has the molecular formula C23H25FN4O5S and a molecular weight of 488.54 g/mol. Its IUPAC name is tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID86631005
Molecular FormulaC23H25FN4O5S
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Nametert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccc(C=NO)c2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25FN4O5S/c1-23(2,3)33-22(29)27(4)14-16-11-20(19-9-5-7-17(12-26-30)21(19)24)28(15-16)34(31,32)18-8-6-10-25-13-18/h5-13,15,30H,14H2,1-4H3
InChIKeyBXCDUUCYPHPRQJ-UHFFFAOYSA-N
XLogP4.10
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 66974416
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
tert-butyl N-[(5-bromo-1-pyridin-3-ylsulfonylpyrrol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[[5-(3-fluoro-4-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 69192836
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67397624
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 166463381
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
tert-butyl N-[[1-[3-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 86631005) is tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccc(C=NO)c2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is BXCDUUCYPHPRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S/c1-23(2,3)33-22(29)27(4)14-16-11-20(19-9-5-7-17(12-26-30)21(19)24)28(15-16)34(31,32)18-8-6-10-25-13-18/h5-13,15,30H,14H2,1-4H3.
What are the key properties of tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 488.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[2-fluoro-3-(hydroxyiminomethyl)phenyl]-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86631005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).