3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine

C21H16F2N2O2S — CID 162689471

IUPAC3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)C(c2ccc(F)cc2F)c2c[nH]c3ncccc23)cc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-4-7-15(8-5-13)28(26,27)20(17-9-6-14(22)11-19(17)23)18-12-25-21-16(18)3-2-10-24-21/h2-12,20H,1H3,(H,24,25)
InChIKeyIGAUSRYENYUQTH-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.71
Rot. Bonds4

About 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine

3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 162689471) has the molecular formula C21H16F2N2O2S and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID162689471
Molecular FormulaC21H16F2N2O2S
Molecular Weight398.43 g/mol
Exact Mass398.09
IUPAC Name3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)C(c2ccc(F)cc2F)c2c[nH]c3ncccc23)cc1
InChIInChI=1S/C21H16F2N2O2S/c1-13-4-7-15(8-5-13)28(26,27)20(17-9-6-14(22)11-19(17)23)18-12-25-21-16(18)3-2-10-24-21/h2-12,20H,1H3,(H,24,25)
InChIKeyIGAUSRYENYUQTH-UHFFFAOYSA-N
XLogP4.71
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine (CID 162689471) is 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)C(c2ccc(F)cc2F)c2c[nH]c3ncccc23)cc1.
What is the InChIKey of 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IGAUSRYENYUQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O2S/c1-13-4-7-15(8-5-13)28(26,27)20(17-9-6-14(22)11-19(17)23)18-12-25-21-16(18)3-2-10-24-21/h2-12,20H,1H3,(H,24,25).
What are the key properties of 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine?
3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 398.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)-(4-methylphenyl)sulfonylmethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162689471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).