N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H28FN3O4S — CID 24537442

IUPACN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)c1
InChIInChI=1S/C23H28FN3O4S/c1-16(2)21(25-22(28)18-6-4-5-17(3)15-18)23(29)26-11-13-27(14-12-26)32(30,31)20-9-7-19(24)8-10-20/h4-10,15-16,21H,11-14H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyQUPWYCJMKQXRJP-NRFANRHFSA-N
MW461.56 g/mol
LogP2.42
Rot. Bonds6

About N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 24537442) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID24537442
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)c1
InChIInChI=1S/C23H28FN3O4S/c1-16(2)21(25-22(28)18-6-4-5-17(3)15-18)23(29)26-11-13-27(14-12-26)32(30,31)20-9-7-19(24)8-10-20/h4-10,15-16,21H,11-14H2,1-3H3,(H,25,28)/t21-/m0/s1
InChIKeyQUPWYCJMKQXRJP-NRFANRHFSA-N
XLogP2.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
4-fluoro-N-[3-methyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 4883770
N-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55943815
N-[(2R)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 26007115
N-[(1R)-2-(4-acetylpiperazin-1-yl)-1-(4-fluorophenyl)sulfonyl-2-oxoethyl]-3-methylbenzamide
CID 51858094
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
4-fluoro-N-[3-methyl-1-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 16623116
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 24537442) is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is QUPWYCJMKQXRJP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-16(2)21(25-22(28)18-6-4-5-17(3)15-18)23(29)26-11-13-27(14-12-26)32(30,31)20-9-7-19(24)8-10-20/h4-10,15-16,21H,11-14H2,1-3H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 461.56 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 24537442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).