N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

C25H28FN3O2S — CID 23604910

IUPACN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H28FN3O2S/c1-20-7-13-24(14-8-20)32(30,31)27-19-25(21-5-3-2-4-6-21)29-17-15-28(16-18-29)23-11-9-22(26)10-12-23/h2-14,25,27H,15-19H2,1H3
InChIKeyKHLPBFBOSJIQKE-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.98
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 23604910) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID23604910
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H28FN3O2S/c1-20-7-13-24(14-8-20)32(30,31)27-19-25(21-5-3-2-4-6-21)29-17-15-28(16-18-29)23-11-9-22(26)10-12-23/h2-14,25,27H,15-19H2,1H3
InChIKeyKHLPBFBOSJIQKE-UHFFFAOYSA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide (CID 23604910) is N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is KHLPBFBOSJIQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-20-7-13-24(14-8-20)32(30,31)27-19-25(21-5-3-2-4-6-21)29-17-15-28(16-18-29)23-11-9-22(26)10-12-23/h2-14,25,27H,15-19H2,1H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).