4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide

C16H16FN3O2S — CID 90697864

IUPAC4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2F)[nH]1
InChIInChI=1S/C16H16FN3O2S/c17-15-10-13(23(21,22)20-12-2-1-3-12)5-6-14(15)16-7-4-11(19-16)8-9-18/h4-7,10,12,19-20H,1-3,8H2
InChIKeyAUKBXABRUOQDIM-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.72
Rot. Bonds5

About 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide

4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide (PubChem CID 90697864) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide
PubChem CID90697864
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide
SMILESN#CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2F)[nH]1
InChIInChI=1S/C16H16FN3O2S/c17-15-10-13(23(21,22)20-12-2-1-3-12)5-6-14(15)16-7-4-11(19-16)8-9-18/h4-7,10,12,19-20H,1-3,8H2
InChIKeyAUKBXABRUOQDIM-UHFFFAOYSA-N
XLogP2.72
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.72
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]-N-cyclobutyl-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide (CID 90697864) is 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide is N#CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2F)[nH]1.
What is the InChIKey of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide?
The InChIKey is AUKBXABRUOQDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-15-10-13(23(21,22)20-12-2-1-3-12)5-6-14(15)16-7-4-11(19-16)8-9-18/h4-7,10,12,19-20H,1-3,8H2.
What are the key properties of 4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide?
4-[5-(cyanomethyl)-1H-pyrrol-2-yl]-N-cyclobutyl-3-fluorobenzenesulfonamide has a molecular weight of 333.39 g/mol, XLogP of 2.72, 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]-N-cyclobutyl-3-fluorobenzenesulfonamide is sourced from PubChem (CID 90697864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).