4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide

C20H26FN3O3S — CID 42267593

IUPAC4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCNS(=O)(=O)c3ccc(F)cc3C)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-16-15-17(21)3-8-20(16)28(25,26)22-9-10-23-11-13-24(14-12-23)18-4-6-19(27-2)7-5-18/h3-8,15,22H,9-14H2,1-2H3
InChIKeyBNYDJSVSPYJXRU-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.24
Rot. Bonds7

About 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide

4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide (PubChem CID 42267593) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
PubChem CID42267593
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(CCNS(=O)(=O)c3ccc(F)cc3C)CC2)cc1
InChIInChI=1S/C20H26FN3O3S/c1-16-15-17(21)3-8-20(16)28(25,26)22-9-10-23-11-13-24(14-12-23)18-4-6-19(27-2)7-5-18/h3-8,15,22H,9-14H2,1-2H3
InChIKeyBNYDJSVSPYJXRU-UHFFFAOYSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42267769
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389269
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]-3-methylphenyl]acetamide
CID 42389371
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 42267714
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42267676
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344503
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1-(2-methylphenyl)methanesulfonamide
CID 29344500

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide (CID 42267593) is 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide is COc1ccc(N2CCN(CCNS(=O)(=O)c3ccc(F)cc3C)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide?
The InChIKey is BNYDJSVSPYJXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-16-15-17(21)3-8-20(16)28(25,26)22-9-10-23-11-13-24(14-12-23)18-4-6-19(27-2)7-5-18/h3-8,15,22H,9-14H2,1-2H3.
What are the key properties of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide?
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 42267593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).