2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide

C20H25F2N3O3S — CID 42389269

IUPAC2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(CCCNS(=O)(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H25F2N3O3S/c1-28-18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-2-9-23-29(26,27)20-15-16(21)3-8-19(20)22/h3-8,15,23H,2,9-14H2,1H3
InChIKeyJJBGUUIRVCGFSR-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.46
Rot. Bonds8

About 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide

2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 42389269) has the molecular formula C20H25F2N3O3S and a molecular weight of 425.50 g/mol. Its IUPAC name is 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
PubChem CID42389269
Molecular FormulaC20H25F2N3O3S
Molecular Weight425.50 g/mol
Exact Mass425.16
IUPAC Name2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
SMILESCOc1ccc(N2CCN(CCCNS(=O)(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C20H25F2N3O3S/c1-28-18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-2-9-23-29(26,27)20-15-16(21)3-8-19(20)22/h3-8,15,23H,2,9-14H2,1H3
InChIKeyJJBGUUIRVCGFSR-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42389539
2,5-difluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267664
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-methylbenzenesulfonamide
CID 42267593
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 42389503
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42267769
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42389281
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylsulfamoyl]-3-methylphenyl]acetamide
CID 42389371
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
2,5-difluoro-N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 27443402

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide (CID 42389269) is 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide is COc1ccc(N2CCN(CCCNS(=O)(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is JJBGUUIRVCGFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3S/c1-28-18-6-4-17(5-7-18)25-13-11-24(12-14-25)10-2-9-23-29(26,27)20-15-16(21)3-8-19(20)22/h3-8,15,23H,2,9-14H2,1H3.
What are the key properties of 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide?
2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 425.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 42389269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).