4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide

C13H12FN3O2S — CID 90823331

IUPAC4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(N)(=O)=O)cc2CF)[nH]1
InChIInChI=1S/C13H12FN3O2S/c14-8-9-7-11(20(16,18)19)2-3-12(9)13-4-1-10(17-13)5-6-15/h1-4,7,17H,5,8H2,(H2,16,18,19)
InChIKeyWTBRUHSVSWIOQW-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.86
Rot. Bonds4

About 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide

4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide (PubChem CID 90823331) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide
PubChem CID90823331
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(N)(=O)=O)cc2CF)[nH]1
InChIInChI=1S/C13H12FN3O2S/c14-8-9-7-11(20(16,18)19)2-3-12(9)13-4-1-10(17-13)5-6-15/h1-4,7,17H,5,8H2,(H2,16,18,19)
InChIKeyWTBRUHSVSWIOQW-UHFFFAOYSA-N
XLogP1.86
TPSA99.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.86
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]-3-(fluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide (CID 90823331) is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide is N#CCc1ccc(-c2ccc(S(N)(=O)=O)cc2CF)[nH]1.
What is the InChIKey of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide?
The InChIKey is WTBRUHSVSWIOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c14-8-9-7-11(20(16,18)19)2-3-12(9)13-4-1-10(17-13)5-6-15/h1-4,7,17H,5,8H2,(H2,16,18,19).
What are the key properties of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide?
4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-3-(fluoromethyl)benzenesulfonamide has a molecular weight of 293.32 g/mol, XLogP of 1.86, 4 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]-3-(fluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90823331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).