4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide

C24H24FN3O5S2 — CID 90448969

IUPAC4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(F)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24FN3O5S2/c1-15-22(16(2)33-27-15)18-12-20-21(23(25)17-8-10-34(29,30)11-9-17)14-28(24(20)26-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23H,8-11H2,1-2H3
InChIKeyUEBSDHOKSXWIPM-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.38
Rot. Bonds5

About 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide

4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide (PubChem CID 90448969) has the molecular formula C24H24FN3O5S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
PubChem CID90448969
Molecular FormulaC24H24FN3O5S2
Molecular Weight517.60 g/mol
Exact Mass517.11
IUPAC Name4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(F)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24FN3O5S2/c1-15-22(16(2)33-27-15)18-12-20-21(23(25)17-8-10-34(29,30)11-9-17)14-28(24(20)26-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23H,8-11H2,1-2H3
InChIKeyUEBSDHOKSXWIPM-UHFFFAOYSA-N
XLogP4.38
TPSA112.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide (CID 90448969) is 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2c(c1)c(C(F)C1CCS(=O)(=O)CC1)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide?
The InChIKey is UEBSDHOKSXWIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S2/c1-15-22(16(2)33-27-15)18-12-20-21(23(25)17-8-10-34(29,30)11-9-17)14-28(24(20)26-13-18)35(31,32)19-6-4-3-5-7-19/h3-7,12-14,17,23H,8-11H2,1-2H3.
What are the key properties of 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide?
4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide has a molecular weight of 517.60 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-fluoromethyl]thiane 1,1-dioxide is sourced from PubChem (CID 90448969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).