N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C22H23F2N3O3S — CID 56584610

IUPACN-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C#N)c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C22H23F2N3O3S/c1-14-8-15(2)13-27(12-14)31(29,30)18-5-3-4-16(9-18)22(28)26-21(11-25)19-7-6-17(23)10-20(19)24/h3-7,9-10,14-15,21H,8,12-13H2,1-2H3,(H,26,28)
InChIKeyUSQZDOBZYLFLLP-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.63
Rot. Bonds5

About N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 56584610) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
PubChem CID56584610
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC NameN-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C#N)c3ccc(F)cc3F)c2)C1
InChIInChI=1S/C22H23F2N3O3S/c1-14-8-15(2)13-27(12-14)31(29,30)18-5-3-4-16(9-18)22(28)26-21(11-25)19-7-6-17(23)10-20(19)24/h3-7,9-10,14-15,21H,8,12-13H2,1-2H3,(H,26,28)
InChIKeyUSQZDOBZYLFLLP-UHFFFAOYSA-N
XLogP3.63
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(benzenesulfonamido)-N-[cyano-(2,4-difluorophenyl)methyl]benzamide
CID 56585745
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55336980
N-[(R)-cyano-(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9246301
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 40896968
N-[cyano-(2,4-difluorophenyl)methyl]-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 56584382
N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
N-[1-(2,4-difluorophenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 84834881
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
N-[1-(4-bromophenyl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16548256
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-methylbenzamide
CID 134046605
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 27900389
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 124720169

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 56584610) is N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)NC(C#N)c3ccc(F)cc3F)c2)C1.
What is the InChIKey of N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is USQZDOBZYLFLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-14-8-15(2)13-27(12-14)31(29,30)18-5-3-4-16(9-18)22(28)26-21(11-25)19-7-6-17(23)10-20(19)24/h3-7,9-10,14-15,21H,8,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?
N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 447.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 56584610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).