4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

C25H26FN3O3S — CID 100507605

IUPAC4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1F
InChIInChI=1S/C25H26FN3O3S/c1-33(31,32)29(24-7-3-2-6-23(24)26)18-19-8-10-20(11-9-19)25(30)27-21-12-14-22(15-13-21)28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3,(H,27,30)
InChIKeyFCHCVTGGISASGP-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.64
Rot. Bonds7

About 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide

4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 100507605) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
PubChem CID100507605
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1F
InChIInChI=1S/C25H26FN3O3S/c1-33(31,32)29(24-7-3-2-6-23(24)26)18-19-8-10-20(11-9-19)25(30)27-21-12-14-22(15-13-21)28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3,(H,27,30)
InChIKeyFCHCVTGGISASGP-UHFFFAOYSA-N
XLogP4.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100510670
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503654
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100516065
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53287397
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 133166753
4-[methylsulfonyl(prop-2-enyl)amino]-N-(4-piperidin-1-ylphenyl)benzamide
CID 100511540
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166882
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
N-[[4-(dimethylamino)phenyl]methyl]-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 53287203
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide (CID 100507605) is 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1F.
What is the InChIKey of 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is FCHCVTGGISASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-33(31,32)29(24-7-3-2-6-23(24)26)18-19-8-10-20(11-9-19)25(30)27-21-12-14-22(15-13-21)28-16-4-5-17-28/h2-3,6-15H,4-5,16-18H2,1H3,(H,27,30).
What are the key properties of 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide?
4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 100507605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).