N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide

C21H28FN3O2S — CID 42389477

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C21H28FN3O2S/c1-17-4-9-21(16-18(17)2)28(26,27)23-10-3-11-24-12-14-25(15-13-24)20-7-5-19(22)6-8-20/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyXNEKZMTXLLCURG-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.93
Rot. Bonds7

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 42389477) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
PubChem CID42389477
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C21H28FN3O2S/c1-17-4-9-21(16-18(17)2)28(26,27)23-10-3-11-24-12-14-25(15-13-24)20-7-5-19(22)6-8-20/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyXNEKZMTXLLCURG-UHFFFAOYSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 42388861
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 42389495
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
4-fluoro-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267445
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42267676
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 110405209
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethoxy-3-fluorobenzenesulfonamide
CID 42388899

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide (CID 42389477) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is XNEKZMTXLLCURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-17-4-9-21(16-18(17)2)28(26,27)23-10-3-11-24-12-14-25(15-13-24)20-7-5-19(22)6-8-20/h4-9,16,23H,3,10-15H2,1-2H3.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 405.54 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 42389477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).