5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine

C22H18F2IN3O4S — CID 118387016

IUPAC5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(CCc2cnc3c(cc(I)n3S(=O)(=O)c3ccccc3)n2)c1F
InChIInChI=1S/C22H18F2IN3O4S/c1-31-17-11-18(32-2)21(24)15(20(17)23)9-8-13-12-26-22-16(27-13)10-19(25)28(22)33(29,30)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
InChIKeyPMABHSICFSHIHR-UHFFFAOYSA-N
MW585.37 g/mol
LogP4.35
Rot. Bonds7

About 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine

5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine (PubChem CID 118387016) has the molecular formula C22H18F2IN3O4S and a molecular weight of 585.37 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine
PubChem CID118387016
Molecular FormulaC22H18F2IN3O4S
Molecular Weight585.37 g/mol
Exact Mass585.00
IUPAC Name5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine
SMILESCOc1cc(OC)c(F)c(CCc2cnc3c(cc(I)n3S(=O)(=O)c3ccccc3)n2)c1F
InChIInChI=1S/C22H18F2IN3O4S/c1-31-17-11-18(32-2)21(24)15(20(17)23)9-8-13-12-26-22-16(27-13)10-19(25)28(22)33(29,30)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3
InChIKeyPMABHSICFSHIHR-UHFFFAOYSA-N
XLogP4.35
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine?
The IUPAC name of 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine (CID 118387016) is 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine?
The canonical SMILES for 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine is COc1cc(OC)c(F)c(CCc2cnc3c(cc(I)n3S(=O)(=O)c3ccccc3)n2)c1F.
What is the InChIKey of 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine?
The InChIKey is PMABHSICFSHIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2IN3O4S/c1-31-17-11-18(32-2)21(24)15(20(17)23)9-8-13-12-26-22-16(27-13)10-19(25)28(22)33(29,30)14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine?
5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine has a molecular weight of 585.37 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-6-iodopyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 118387016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).