N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide

C21H28FN3O3S — CID 42389539

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H28FN3O3S/c1-17-16-20(28-2)8-9-21(17)29(26,27)23-10-3-11-24-12-14-25(15-13-24)19-6-4-18(22)5-7-19/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyFEDHUTAXRRPTTH-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.63
Rot. Bonds8

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 42389539) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
PubChem CID42389539
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c(C)c1
InChIInChI=1S/C21H28FN3O3S/c1-17-16-20(28-2)8-9-21(17)29(26,27)23-10-3-11-24-12-14-25(15-13-24)19-6-4-18(22)5-7-19/h4-9,16,23H,3,10-15H2,1-2H3
InChIKeyFEDHUTAXRRPTTH-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 42267769
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
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-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-3,4-dimethylbenzenesulfonamide
CID 42389477
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42389281
2-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dimethylbenzenesulfonamide
CID 42267582
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 42267714
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 42389457
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530910

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide (CID 42389539) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c(C)c1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is FEDHUTAXRRPTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-17-16-20(28-2)8-9-21(17)29(26,27)23-10-3-11-24-12-14-25(15-13-24)19-6-4-18(22)5-7-19/h4-9,16,23H,3,10-15H2,1-2H3.
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 42389539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).