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

C24H25N3O5S2 — CID 90426385

IUPAC4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-15-21(16(2)32-27-15)20-14-26-24-22(23(20)34(30,31)19-6-4-3-5-7-19)18(13-25-24)12-17-8-10-33(28,29)11-9-17/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,26)
InChIKeyLRUBALPCJUOBIQ-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.03
Rot. Bonds5

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

4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (PubChem CID 90426385) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
PubChem CID90426385
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide
SMILESCc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H25N3O5S2/c1-15-21(16(2)32-27-15)20-14-26-24-22(23(20)34(30,31)19-6-4-3-5-7-19)18(13-25-24)12-17-8-10-33(28,29)11-9-17/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,26)
InChIKeyLRUBALPCJUOBIQ-UHFFFAOYSA-N
XLogP4.03
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide (CID 90426385) is 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCS(=O)(=O)CC3)c2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
The InChIKey is LRUBALPCJUOBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-15-21(16(2)32-27-15)20-14-26-24-22(23(20)34(30,31)19-6-4-3-5-7-19)18(13-25-24)12-17-8-10-33(28,29)11-9-17/h3-7,13-14,17H,8-12H2,1-2H3,(H,25,26).
What are the key properties of 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide?
4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide has a molecular weight of 499.61 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 90426385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).