N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide

C28H31ClFN3O3S — CID 166447475

IUPACN-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31ClFN3O3S/c1-21-4-14-26(15-5-21)37(35,36)32-31-27(22-6-12-25(30)13-7-22)3-2-18-33-19-16-28(34,17-20-33)23-8-10-24(29)11-9-23/h4-15,32,34H,2-3,16-20H2,1H3/b31-27-
InChIKeyKNGALHIVVOMDMC-QVTSOHHYSA-N
MW544.09 g/mol
LogP5.23
Rot. Bonds9

About N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 166447475) has the molecular formula C28H31ClFN3O3S and a molecular weight of 544.09 g/mol. Its IUPAC name is N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
PubChem CID166447475
Molecular FormulaC28H31ClFN3O3S
Molecular Weight544.09 g/mol
Exact Mass543.18
IUPAC NameN-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C(/CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H31ClFN3O3S/c1-21-4-14-26(15-5-21)37(35,36)32-31-27(22-6-12-25(30)13-7-22)3-2-18-33-19-16-28(34,17-20-33)23-8-10-24(29)11-9-23/h4-15,32,34H,2-3,16-20H2,1H3/b31-27-
InChIKeyKNGALHIVVOMDMC-QVTSOHHYSA-N
XLogP5.23
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.09
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide 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

4-(4-chlorophenyl)-1-[(4E)-4-(4-fluorophenyl)-4-(2-morpholin-4-ylethoxyimino)butyl]piperidin-4-ol
CID 10744104
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-methylsulfanylpentyl]piperidin-4-ol
CID 67743242
2-(4-fluorophenyl)-N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]acetamide
CID 46965115
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 87246802
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(3,4-dichlorophenyl)butan-1-one
CID 169436638
4-(4-chlorophenyl)-1-[4-(4-methylphenyl)-4-phenylbutyl]piperidin-4-ol
CID 11648468
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide (CID 166447475) is N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C(/CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is KNGALHIVVOMDMC-QVTSOHHYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3S/c1-21-4-14-26(15-5-21)37(35,36)32-31-27(22-6-12-25(30)13-7-22)3-2-18-33-19-16-28(34,17-20-33)23-8-10-24(29)11-9-23/h4-15,32,34H,2-3,16-20H2,1H3/b31-27-.
What are the key properties of N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 544.09 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166447475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).