methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate

C20H20FN3O5S — CID 25118182

IUPACmethyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C20H20FN3O5S/c1-20(2,24-12-11-15-16(21)5-4-6-17(15)24)18(25)22-13-7-9-14(10-8-13)30(27,28)23-19(26)29-3/h4-12H,1-3H3,(H,22,25)(H,23,26)
InChIKeyWSLXXHRAAHSJRA-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.20
Rot. Bonds5

About methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate

methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate (PubChem CID 25118182) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate
PubChem CID25118182
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Namemethyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate
SMILESCOC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)n2ccc3c(F)cccc32)cc1
InChIInChI=1S/C20H20FN3O5S/c1-20(2,24-12-11-15-16(21)5-4-6-17(15)24)18(25)22-13-7-9-14(10-8-13)30(27,28)23-19(26)29-3/h4-12H,1-3H3,(H,22,25)(H,23,26)
InChIKeyWSLXXHRAAHSJRA-UHFFFAOYSA-N
XLogP3.20
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate (CID 25118182) is methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate is COC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)(C)n2ccc3c(F)cccc32)cc1.
What is the InChIKey of methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate?
The InChIKey is WSLXXHRAAHSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-20(2,24-12-11-15-16(21)5-4-6-17(15)24)18(25)22-13-7-9-14(10-8-13)30(27,28)23-19(26)29-3/h4-12H,1-3H3,(H,22,25)(H,23,26).
What are the key properties of methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate?
methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate has a molecular weight of 433.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[2-(4-fluoroindol-1-yl)-2-methylpropanoyl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 25118182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).