1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine

C25H23FN2O4S2 — CID 67229148

IUPAC1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)/C=C(\c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23FN2O4S2/c1-17(2)13-23(18-9-11-21(12-10-18)33(3,29)30)24-15-19-14-20(26)16-27-25(19)28(24)34(31,32)22-7-5-4-6-8-22/h4-17H,1-3H3/b23-13+
InChIKeyPUCQSZDFDHHTMI-YDZHTSKRSA-N
MW498.60 g/mol
LogP4.90
Rot. Bonds6

About 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine (PubChem CID 67229148) has the molecular formula C25H23FN2O4S2 and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine
PubChem CID67229148
Molecular FormulaC25H23FN2O4S2
Molecular Weight498.60 g/mol
Exact Mass498.11
IUPAC Name1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine
SMILESCC(C)/C=C(\c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23FN2O4S2/c1-17(2)13-23(18-9-11-21(12-10-18)33(3,29)30)24-15-19-14-20(26)16-27-25(19)28(24)34(31,32)22-7-5-4-6-8-22/h4-17H,1-3H3/b23-13+
InChIKeyPUCQSZDFDHHTMI-YDZHTSKRSA-N
XLogP4.90
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine (CID 67229148) is 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine is CC(C)/C=C(\c1ccc(S(C)(=O)=O)cc1)c1cc2cc(F)cnc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine?
The InChIKey is PUCQSZDFDHHTMI-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H23FN2O4S2/c1-17(2)13-23(18-9-11-21(12-10-18)33(3,29)30)24-15-19-14-20(26)16-27-25(19)28(24)34(31,32)22-7-5-4-6-8-22/h4-17H,1-3H3/b23-13+.
What are the key properties of 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine has a molecular weight of 498.60 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-fluoro-2-[(E)-3-methyl-1-(4-methylsulfonylphenyl)but-1-enyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67229148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).