4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline

C21H24F3N3O2S — CID 162582659

IUPAC4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)(F)CC4)C3)cc2F)cc1
InChIInChI=1S/C21H24F3N3O2S/c22-20-13-18(5-6-19(20)15-1-3-16(25)4-2-15)30(28,29)27-10-7-17(14-27)26-11-8-21(23,24)9-12-26/h1-6,13,17H,7-12,14,25H2
InChIKeyPJYMGORZNDIHCI-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.57
Rot. Bonds4

About 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline

4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline (PubChem CID 162582659) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline.

Molecular Properties

Compound Name4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline
PubChem CID162582659
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline
SMILESNc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)(F)CC4)C3)cc2F)cc1
InChIInChI=1S/C21H24F3N3O2S/c22-20-13-18(5-6-19(20)15-1-3-16(25)4-2-15)30(28,29)27-10-7-17(14-27)26-11-8-21(23,24)9-12-26/h1-6,13,17H,7-12,14,25H2
InChIKeyPJYMGORZNDIHCI-UHFFFAOYSA-N
XLogP3.57
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline 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

1-(4-bromo-3-fluorophenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 103697553
2-bromo-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115329305
2-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylaniline
CID 115330068
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]aniline
CID 79175051
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
N-[[4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]phenyl]methyl]methanimine
CID 143369577
1-[1-[4-(2-fluorophenyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
CID 118314270
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
5-(4-cyclopropylpiperazin-1-yl)sulfonyl-2-fluoroaniline
CID 61140255
5-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 63174663
4-fluoro-1-[1-[4-(4-isocyanophenyl)phenyl]sulfonylpyrrolidin-3-yl]piperidine
CID 58324651

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline?
The IUPAC name of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline (CID 162582659) is 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline.
What is the SMILES notation for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline?
The canonical SMILES for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline is Nc1ccc(-c2ccc(S(=O)(=O)N3CCC(N4CCC(F)(F)CC4)C3)cc2F)cc1.
What is the InChIKey of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline?
The InChIKey is PJYMGORZNDIHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c22-20-13-18(5-6-19(20)15-1-3-16(25)4-2-15)30(28,29)27-10-7-17(14-27)26-11-8-21(23,24)9-12-26/h1-6,13,17H,7-12,14,25H2.
What are the key properties of 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline?
4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline has a molecular weight of 439.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline is sourced from PubChem (CID 162582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).