4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide

C21H18FN3O4S — CID 139341564

IUPAC4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C21H18FN3O4S/c1-13-11-18(25-10-9-24-21(26)20(13)25)17-12-16(30(27,28)23-2)7-8-19(17)29-15-5-3-14(22)4-6-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyWGSGDACVVLDCET-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.44
Rot. Bonds5

About 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide

4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (PubChem CID 139341564) has the molecular formula C21H18FN3O4S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
PubChem CID139341564
Molecular FormulaC21H18FN3O4S
Molecular Weight427.46 g/mol
Exact Mass427.10
IUPAC Name4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C21H18FN3O4S/c1-13-11-18(25-10-9-24-21(26)20(13)25)17-12-16(30(27,28)23-2)7-8-19(17)29-15-5-3-14(22)4-6-15/h3-12,23H,1-2H3,(H,24,26)
InChIKeyWGSGDACVVLDCET-UHFFFAOYSA-N
XLogP3.44
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The IUPAC name of 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide (CID 139341564) is 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(-c2cc(C)c3c(=O)[nH]ccn23)c1.
What is the InChIKey of 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
The InChIKey is WGSGDACVVLDCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4S/c1-13-11-18(25-10-9-24-21(26)20(13)25)17-12-16(30(27,28)23-2)7-8-19(17)29-15-5-3-14(22)4-6-15/h3-12,23H,1-2H3,(H,24,26).
What are the key properties of 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide?
4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N-methyl-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)benzenesulfonamide is sourced from PubChem (CID 139341564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).