5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C33H26N4O6S — CID 118537400

IUPAC5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)OCC(=O)N4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O6S/c34-19-23-16-21(7-9-30(23)43-24-11-14-41-15-12-24)26-10-13-35-33-27(26)18-29(37(33)44(39,40)25-4-2-1-3-5-25)22-6-8-28-31(17-22)42-20-32(38)36-28/h1-10,13,16-18,24H,11-12,14-15,20H2,(H,36,38)
InChIKeySCRCOYHKOALQLI-UHFFFAOYSA-N
MW606.66 g/mol
LogP5.37
Rot. Bonds6

About 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537400) has the molecular formula C33H26N4O6S and a molecular weight of 606.66 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537400
Molecular FormulaC33H26N4O6S
Molecular Weight606.66 g/mol
Exact Mass606.16
IUPAC Name5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)OCC(=O)N4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
InChIInChI=1S/C33H26N4O6S/c34-19-23-16-21(7-9-30(23)43-24-11-14-41-15-12-24)26-10-13-35-33-27(26)18-29(37(33)44(39,40)25-4-2-1-3-5-25)22-6-8-28-31(17-22)42-20-32(38)36-28/h1-10,13,16-18,24H,11-12,14-15,20H2,(H,36,38)
InChIKeySCRCOYHKOALQLI-UHFFFAOYSA-N
XLogP5.37
TPSA132.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537400) is 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2cc(-c2ccc4c(c2)OCC(=O)N4)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SCRCOYHKOALQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O6S/c34-19-23-16-21(7-9-30(23)43-24-11-14-41-15-12-24)26-10-13-35-33-27(26)18-29(37(33)44(39,40)25-4-2-1-3-5-25)22-6-8-28-31(17-22)42-20-32(38)36-28/h1-10,13,16-18,24H,11-12,14-15,20H2,(H,36,38).
What are the key properties of 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 606.66 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).