[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C16H23ClN4O4S2 — CID 22108152

IUPAC[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN4O4S2/c1-26-10-5-14(19-16(18)23)15(22)20-6-8-21(9-7-20)27(24,25)13-4-2-3-12(17)11-13/h2-4,11,14H,5-10H2,1H3,(H3,18,19,23)
InChIKeyMXKKVMQSYSRWAU-UHFFFAOYSA-N
MW434.97 g/mol
LogP0.96
Rot. Bonds7

About [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 22108152) has the molecular formula C16H23ClN4O4S2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID22108152
Molecular FormulaC16H23ClN4O4S2
Molecular Weight434.97 g/mol
Exact Mass434.08
IUPAC Name[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCCC(NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C16H23ClN4O4S2/c1-26-10-5-14(19-16(18)23)15(22)20-6-8-21(9-7-20)27(24,25)13-4-2-3-12(17)11-13/h2-4,11,14H,5-10H2,1H3,(H3,18,19,23)
InChIKeyMXKKVMQSYSRWAU-UHFFFAOYSA-N
XLogP0.96
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498
(2R)-2-[4-[(2S)-2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 97184931
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
N-[4-methylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]ethanesulfonamide
CID 55363982
N-[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55341503
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268
[5-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-oxopentyl]urea
CID 9327013

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 22108152) is [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCCC(NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is MXKKVMQSYSRWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O4S2/c1-26-10-5-14(19-16(18)23)15(22)20-6-8-21(9-7-20)27(24,25)13-4-2-3-12(17)11-13/h2-4,11,14H,5-10H2,1H3,(H3,18,19,23).
What are the key properties of [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 434.97 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 22108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).