1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone

C20H19FN2O4S — CID 67227740

IUPAC1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S/c21-16-11-15-12-18(19(24)10-14-6-8-27-9-7-14)23(20(15)22-13-16)28(25,26)17-4-2-1-3-5-17/h1-5,11-14H,6-10H2
InChIKeyWENVYIGEWIHMHF-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.41
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone

1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 67227740) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone
PubChem CID67227740
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone
SMILESO=C(CC1CCOCC1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H19FN2O4S/c21-16-11-15-12-18(19(24)10-14-6-8-27-9-7-14)23(20(15)22-13-16)28(25,26)17-4-2-1-3-5-17/h1-5,11-14H,6-10H2
InChIKeyWENVYIGEWIHMHF-UHFFFAOYSA-N
XLogP3.41
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone (CID 67227740) is 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone is O=C(CC1CCOCC1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is WENVYIGEWIHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c21-16-11-15-12-18(19(24)10-14-6-8-27-9-7-14)23(20(15)22-13-16)28(25,26)17-4-2-1-3-5-17/h1-5,11-14H,6-10H2.
What are the key properties of 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone?
1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 402.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 67227740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).