[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea

C17H25FN4O4S — CID 9204321

IUPAC[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
SMILESCC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O4S/c1-12(2)11-15(20-17(19)24)16(23)21-7-9-22(10-8-21)27(25,26)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,24)/t15-/m0/s1
InChIKeyUPJJGXVVPSVWCF-HNNXBMFYSA-N
MW400.48 g/mol
LogP0.74
Rot. Bonds6

About [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea

[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea (PubChem CID 9204321) has the molecular formula C17H25FN4O4S and a molecular weight of 400.48 g/mol. Its IUPAC name is [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
PubChem CID9204321
Molecular FormulaC17H25FN4O4S
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
SMILESCC(C)C[C@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O4S/c1-12(2)11-15(20-17(19)24)16(23)21-7-9-22(10-8-21)27(25,26)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,24)/t15-/m0/s1
InChIKeyUPJJGXVVPSVWCF-HNNXBMFYSA-N
XLogP0.74
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
[(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
[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 60634818
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15870704
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
[(2S)-1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]urea
CID 7873367
2-methyl-N-[4-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopentan-2-yl]benzamide
CID 43054523

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea (CID 9204321) is [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea is CC(C)C[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-methyl-1-oxopentan-2-yl]urea?
The InChIKey is UPJJGXVVPSVWCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25FN4O4S/c1-12(2)11-15(20-17(19)24)16(23)21-7-9-22(10-8-21)27(25,26)14-5-3-13(18)4-6-14/h3-6,12,15H,7-11H2,1-2H3,(H3,19,20,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea?
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea has a molecular weight of 400.48 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 9204321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).