4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide

C15H15F2N3O2S — CID 91017074

IUPAC4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(F)c(-c2ccc(CC#N)[nH]2)cc1F
InChIInChI=1S/C15H15F2N3O2S/c1-9(2)20-23(21,22)15-8-12(16)11(7-13(15)17)14-4-3-10(19-14)5-6-18/h3-4,7-9,19-20H,5H2,1-2H3
InChIKeyOEEXHDBSWVMNMU-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.71
Rot. Bonds5

About 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide

4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 91017074) has the molecular formula C15H15F2N3O2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID91017074
Molecular FormulaC15H15F2N3O2S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cc(F)c(-c2ccc(CC#N)[nH]2)cc1F
InChIInChI=1S/C15H15F2N3O2S/c1-9(2)20-23(21,22)15-8-12(16)11(7-13(15)17)14-4-3-10(19-14)5-6-18/h3-4,7-9,19-20H,5H2,1-2H3
InChIKeyOEEXHDBSWVMNMU-UHFFFAOYSA-N
XLogP2.71
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide (CID 91017074) is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cc(F)c(-c2ccc(CC#N)[nH]2)cc1F.
What is the InChIKey of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is OEEXHDBSWVMNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S/c1-9(2)20-23(21,22)15-8-12(16)11(7-13(15)17)14-4-3-10(19-14)5-6-18/h3-4,7-9,19-20H,5H2,1-2H3.
What are the key properties of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide?
4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 339.37 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2,5-difluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91017074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).