N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide

C19H17FN4O3S — CID 78893030

IUPACN-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)C(C#N)c1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-23(28(26,27)14-9-7-13(20)8-10-14)12-18(25)15(11-21)19-22-16-5-3-4-6-17(16)24(19)2/h3-10,15H,12H2,1-2H3
InChIKeyWKQCXTGGBZBCOX-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.21
Rot. Bonds6

About N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide

N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 78893030) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID78893030
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(=O)C(C#N)c1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c1-23(28(26,27)14-9-7-13(20)8-10-14)12-18(25)15(11-21)19-22-16-5-3-4-6-17(16)24(19)2/h3-10,15H,12H2,1-2H3
InChIKeyWKQCXTGGBZBCOX-UHFFFAOYSA-N
XLogP2.21
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide 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 N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide (CID 78893030) is N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CC(=O)C(C#N)c1nc2ccccc2n1C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is WKQCXTGGBZBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-23(28(26,27)14-9-7-13(20)8-10-14)12-18(25)15(11-21)19-22-16-5-3-4-6-17(16)24(19)2/h3-10,15H,12H2,1-2H3.
What are the key properties of N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 400.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-3-(1-methylbenzimidazol-2-yl)-2-oxopropyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 78893030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).