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

C16H23FN4O4S2 — CID 9496577

IUPAC[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O4S2/c1-26-11-6-14(19-16(18)23)15(22)20-7-9-21(10-8-20)27(24,25)13-4-2-12(17)3-5-13/h2-5,14H,6-11H2,1H3,(H3,18,19,23)/t14-/m0/s1
InChIKeyXRBQOGZFXZIPTJ-AWEZNQCLSA-N
MW418.52 g/mol
LogP0.45
Rot. Bonds7

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

[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 9496577) has the molecular formula C16H23FN4O4S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID9496577
Molecular FormulaC16H23FN4O4S2
Molecular Weight418.52 g/mol
Exact Mass418.11
IUPAC Name[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O4S2/c1-26-11-6-14(19-16(18)23)15(22)20-7-9-21(10-8-20)27(24,25)13-4-2-12(17)3-5-13/h2-5,14H,6-11H2,1H3,(H3,18,19,23)/t14-/m0/s1
InChIKeyXRBQOGZFXZIPTJ-AWEZNQCLSA-N
XLogP0.45
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 22108152
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
N-[1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 42956085
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119274738

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 9496577) is [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCC[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is XRBQOGZFXZIPTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23FN4O4S2/c1-26-11-6-14(19-16(18)23)15(22)20-7-9-21(10-8-20)27(24,25)13-4-2-12(17)3-5-13/h2-5,14H,6-11H2,1H3,(H3,18,19,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 418.52 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9496577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).