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

C15H16FN3O2S — CID 91266958

IUPAC4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2ccc(CC#N)[nH]2)cc1F
InChIInChI=1S/C15H16FN3O2S/c1-10(2)19-22(20,21)15-6-3-11(9-13(15)16)14-5-4-12(18-14)7-8-17/h3-6,9-10,18-19H,7H2,1-2H3
InChIKeyNAZDSFMHFPVNAS-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.57
Rot. Bonds5

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

4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 91266958) has the molecular formula C15H16FN3O2S and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID91266958
Molecular FormulaC15H16FN3O2S
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2ccc(CC#N)[nH]2)cc1F
InChIInChI=1S/C15H16FN3O2S/c1-10(2)19-22(20,21)15-6-3-11(9-13(15)16)14-5-4-12(18-14)7-8-17/h3-6,9-10,18-19H,7H2,1-2H3
InChIKeyNAZDSFMHFPVNAS-UHFFFAOYSA-N
XLogP2.57
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.57
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-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide (CID 91266958) is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2ccc(CC#N)[nH]2)cc1F.
What is the InChIKey of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is NAZDSFMHFPVNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2S/c1-10(2)19-22(20,21)15-6-3-11(9-13(15)16)14-5-4-12(18-14)7-8-17/h3-6,9-10,18-19H,7H2,1-2H3.
What are the key properties of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide?
4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-2-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 321.38 g/mol, XLogP of 2.57, 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-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 91266958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).