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

C18H28N4O5S2 — CID 55341498

IUPAC[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(CCSC)NC(N)=O)CC2)cc1
InChIInChI=1S/C18H28N4O5S2/c1-3-27-14-4-6-15(7-5-14)29(25,26)22-11-9-21(10-12-22)17(23)16(8-13-28-2)20-18(19)24/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,24)
InChIKeyZDYKLDMMJRUEQO-UHFFFAOYSA-N
MW444.58 g/mol
LogP0.71
Rot. Bonds9

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

[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 55341498) has the molecular formula C18H28N4O5S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID55341498
Molecular FormulaC18H28N4O5S2
Molecular Weight444.58 g/mol
Exact Mass444.15
IUPAC Name[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(CCSC)NC(N)=O)CC2)cc1
InChIInChI=1S/C18H28N4O5S2/c1-3-27-14-4-6-15(7-5-14)29(25,26)22-11-9-21(10-12-22)17(23)16(8-13-28-2)20-18(19)24/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,24)
InChIKeyZDYKLDMMJRUEQO-UHFFFAOYSA-N
XLogP0.71
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
[(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-ethoxyphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]urea
CID 7873367
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 22108152
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 78780243
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]urea
CID 9339131
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 55341498) is [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CCOc1ccc(S(=O)(=O)N2CCN(C(=O)C(CCSC)NC(N)=O)CC2)cc1.
What is the InChIKey of [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is ZDYKLDMMJRUEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S2/c1-3-27-14-4-6-15(7-5-14)29(25,26)22-11-9-21(10-12-22)17(23)16(8-13-28-2)20-18(19)24/h4-7,16H,3,8-13H2,1-2H3,(H3,19,20,24).
What are the key properties of [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 444.58 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 55341498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).