N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide

C23H30FN3O3S — CID 132674278

IUPACN-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-5-21(27(31(4,29)30)22-16-17(2)6-7-18(22)3)23(28)26-14-12-25(13-15-26)20-10-8-19(24)9-11-20/h6-11,16,21H,5,12-15H2,1-4H3
InChIKeyOQONQAPWPLFHTI-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.34
Rot. Bonds6

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

N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 132674278) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
PubChem CID132674278
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-5-21(27(31(4,29)30)22-16-17(2)6-7-18(22)3)23(28)26-14-12-25(13-15-26)20-10-8-19(24)9-11-20/h6-11,16,21H,5,12-15H2,1-4H3
InChIKeyOQONQAPWPLFHTI-UHFFFAOYSA-N
XLogP3.34
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-N-[(2S)-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 95118984
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515418
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 1252806
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 132659636
N-(2-fluorophenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 132667265
N-(4-ethoxyphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 3147852
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55818342
N-(3-methylphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95118898
N-(2-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95194787
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
CID 132669123
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163686

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide (CID 132674278) is N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide is CCC(C(=O)N1CCN(c2ccc(F)cc2)CC1)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is OQONQAPWPLFHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-5-21(27(31(4,29)30)22-16-17(2)6-7-18(22)3)23(28)26-14-12-25(13-15-26)20-10-8-19(24)9-11-20/h6-11,16,21H,5,12-15H2,1-4H3.
What are the key properties of N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide?
N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 447.58 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 132674278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).