2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide

C21H24BrFN4O3S — CID 58509085

IUPAC2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H24BrFN4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-5-4-16(23)13-18(20)22/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3
InChIKeyOOEZZAMLIFWZLP-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.26
Rot. Bonds7

About 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide

2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 58509085) has the molecular formula C21H24BrFN4O3S and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID58509085
Molecular FormulaC21H24BrFN4O3S
Molecular Weight511.42 g/mol
Exact Mass510.07
IUPAC Name2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2Br)CC1
InChIInChI=1S/C21H24BrFN4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-5-4-16(23)13-18(20)22/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3
InChIKeyOOEZZAMLIFWZLP-UHFFFAOYSA-N
XLogP3.26
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide (CID 58509085) is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide is CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2ccc(F)cc2Br)CC1.
What is the InChIKey of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is OOEZZAMLIFWZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN4O3S/c1-15-6-10-27(11-7-15)21(28)19(8-12-26-9-2-3-17(26)14-24)25-31(29,30)20-5-4-16(23)13-18(20)22/h2-5,9,13,15,19,25H,6-8,10-12H2,1H3.
What are the key properties of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide?
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 511.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 58509085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).