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

C22H28FN3O4S — CID 55358521

IUPAC4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-24(31(28,29)21-11-5-18(23)6-12-21)13-3-4-22(27)26-16-14-25(15-17-26)19-7-9-20(30-2)10-8-19/h5-12H,3-4,13-17H2,1-2H3
InChIKeyAWDLBGUVZAIWFY-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.58
Rot. Bonds8

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

4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide (PubChem CID 55358521) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
PubChem CID55358521
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H28FN3O4S/c1-24(31(28,29)21-11-5-18(23)6-12-21)13-3-4-22(27)26-16-14-25(15-17-26)19-7-9-20(30-2)10-8-19/h5-12H,3-4,13-17H2,1-2H3
InChIKeyAWDLBGUVZAIWFY-UHFFFAOYSA-N
XLogP2.58
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

5-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297793
N-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 49071480
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluoro-N-methylbenzenesulfonamide
CID 119373543
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589
N-[(1R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-3-oxopropyl]-N-methylbenzenesulfonamide
CID 92648056
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2975952
3-[benzyl(methyl)amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109020605
4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-propylbenzenesulfonamide
CID 55412015
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
CID 100771035
N-[4-[[2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide
CID 55918517

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide (CID 55358521) is 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide is COc1ccc(N2CCN(C(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
The InChIKey is AWDLBGUVZAIWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-24(31(28,29)21-11-5-18(23)6-12-21)13-3-4-22(27)26-16-14-25(15-17-26)19-7-9-20(30-2)10-8-19/h5-12H,3-4,13-17H2,1-2H3.
What are the key properties of 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide?
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide has a molecular weight of 449.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 55358521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).