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

C22H28FN3O5S3 — CID 93473884

IUPACN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O5S3/c1-17-3-7-19(8-4-17)33(28,29)24-21(11-16-32-2)22(27)25-12-14-26(15-13-25)34(30,31)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyGASQZRYWRPKEIL-NRFANRHFSA-N
MW529.68 g/mol
LogP2.07
Rot. Bonds9

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

N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 93473884) has the molecular formula C22H28FN3O5S3 and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID93473884
Molecular FormulaC22H28FN3O5S3
Molecular Weight529.68 g/mol
Exact Mass529.12
IUPAC NameN-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O5S3/c1-17-3-7-19(8-4-17)33(28,29)24-21(11-16-32-2)22(27)25-12-14-26(15-13-25)34(30,31)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1
InChIKeyGASQZRYWRPKEIL-NRFANRHFSA-N
XLogP2.07
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
N-[1-(4-benzylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46652379
4-methyl-N-[1-[4-(3-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55462596
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
N-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 55720920
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 93473884) is N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is GASQZRYWRPKEIL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FN3O5S3/c1-17-3-7-19(8-4-17)33(28,29)24-21(11-16-32-2)22(27)25-12-14-26(15-13-25)34(30,31)20-9-5-18(23)6-10-20/h3-10,21,24H,11-16H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 529.68 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 93473884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).