N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide

C23H30FN3O3S2 — CID 24537371

IUPACN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H30FN3O3S2/c1-17-8-9-18(2)22(16-17)32(29,30)25-20(10-15-31-3)23(28)27-13-11-26(12-14-27)21-7-5-4-6-19(21)24/h4-9,16,20,25H,10-15H2,1-3H3
InChIKeyHXUBSSWKICXFQL-UHFFFAOYSA-N
MW479.64 g/mol
LogP3.19
Rot. Bonds8

About N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide

N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide (PubChem CID 24537371) has the molecular formula C23H30FN3O3S2 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
PubChem CID24537371
Molecular FormulaC23H30FN3O3S2
Molecular Weight479.64 g/mol
Exact Mass479.17
IUPAC NameN-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H30FN3O3S2/c1-17-8-9-18(2)22(16-17)32(29,30)25-20(10-15-31-3)23(28)27-13-11-26(12-14-27)21-7-5-4-6-19(21)24/h4-9,16,20,25H,10-15H2,1-3H3
InChIKeyHXUBSSWKICXFQL-UHFFFAOYSA-N
XLogP3.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 2336116
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55975657
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 43888907
N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55859325
benzyl (2R)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953873
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
CID 67141128
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,2,5-trimethylbenzenesulfonamide
CID 100781113
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 41100869
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide (CID 24537371) is N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide is CSCCC(NS(=O)(=O)c1cc(C)ccc1C)C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is HXUBSSWKICXFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S2/c1-17-8-9-18(2)22(16-17)32(29,30)25-20(10-15-31-3)23(28)27-13-11-26(12-14-27)21-7-5-4-6-19(21)24/h4-9,16,20,25H,10-15H2,1-3H3.
What are the key properties of N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide?
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 479.64 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 24537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).