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

C22H28FN3O5S2 — CID 24537444

IUPACN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-16(2)21(24-32(28,29)19-8-4-17(3)5-9-19)22(27)25-12-14-26(15-13-25)33(30,31)20-10-6-18(23)7-11-20/h4-11,16,21,24H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyYFOIEMNRDOGART-NRFANRHFSA-N
MW497.61 g/mol
LogP1.97
Rot. Bonds7

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

N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 24537444) has the molecular formula C22H28FN3O5S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID24537444
Molecular FormulaC22H28FN3O5S2
Molecular Weight497.61 g/mol
Exact Mass497.15
IUPAC NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-16(2)21(24-32(28,29)19-8-4-17(3)5-9-19)22(27)25-12-14-26(15-13-25)33(30,31)20-10-6-18(23)7-11-20/h4-11,16,21,24H,12-15H2,1-3H3/t21-/m0/s1
InChIKeyYFOIEMNRDOGART-NRFANRHFSA-N
XLogP1.97
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 24537442
N-[(2S)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55935351
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
4-methyl-N-[3-methyl-1-oxo-1-(4-oxoimidazolidin-1-yl)butan-2-yl]benzenesulfonamide
CID 166323916
methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 74661727
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
4-methyl-N-[(2S,3R)-3-methyl-1,4-dioxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 58703519
4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 24537444) is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is YFOIEMNRDOGART-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O5S2/c1-16(2)21(24-32(28,29)19-8-4-17(3)5-9-19)22(27)25-12-14-26(15-13-25)33(30,31)20-10-6-18(23)7-11-20/h4-11,16,21,24H,12-15H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24537444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).