N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide

C29H37FN4O2S — CID 43957189

IUPACN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C29H37FN4O2S/c1-21-18-23(3)29(19-22(21)2)37(35,36)31-20-28(24-6-10-26(11-7-24)32(4)5)34-16-14-33(15-17-34)27-12-8-25(30)9-13-27/h6-13,18-19,28,31H,14-17,20H2,1-5H3
InChIKeyDHFUGZHKRLWVCK-UHFFFAOYSA-N
MW524.71 g/mol
LogP4.66
Rot. Bonds8

About N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 43957189) has the molecular formula C29H37FN4O2S and a molecular weight of 524.71 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID43957189
Molecular FormulaC29H37FN4O2S
Molecular Weight524.71 g/mol
Exact Mass524.26
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C29H37FN4O2S/c1-21-18-23(3)29(19-22(21)2)37(35,36)31-20-28(24-6-10-26(11-7-24)32(4)5)34-16-14-33(15-17-34)27-12-8-25(30)9-13-27/h6-13,18-19,28,31H,14-17,20H2,1-5H3
InChIKeyDHFUGZHKRLWVCK-UHFFFAOYSA-N
XLogP4.66
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide 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-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide (CID 43957189) is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is DHFUGZHKRLWVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O2S/c1-21-18-23(3)29(19-22(21)2)37(35,36)31-20-28(24-6-10-26(11-7-24)32(4)5)34-16-14-33(15-17-34)27-12-8-25(30)9-13-27/h6-13,18-19,28,31H,14-17,20H2,1-5H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 524.71 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 43957189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).