[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C16H24N4O4S2 — CID 9262573

IUPAC[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N4O4S2/c1-25-12-7-14(18-16(17)22)15(21)19-8-10-20(11-9-19)26(23,24)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m1/s1
InChIKeyLZUDXXLGTSTUNH-CQSZACIVSA-N
MW400.53 g/mol
LogP0.31
Rot. Bonds7

About [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 9262573) has the molecular formula C16H24N4O4S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID9262573
Molecular FormulaC16H24N4O4S2
Molecular Weight400.53 g/mol
Exact Mass400.12
IUPAC Name[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H24N4O4S2/c1-25-12-7-14(18-16(17)22)15(21)19-8-10-20(11-9-19)26(23,24)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m1/s1
InChIKeyLZUDXXLGTSTUNH-CQSZACIVSA-N
XLogP0.31
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea with MolForge

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Related Compounds

[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9496577
[1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 22108152
[1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 55341498
[(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
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 93473884
2-[4-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]piperazin-1-yl]acetic acid
CID 43521348
[4-methylsulfanyl-1-oxo-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-2-yl]urea
CID 56537505
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 9262573) is [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CSCC[C@@H](NC(N)=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is LZUDXXLGTSTUNH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N4O4S2/c1-25-12-7-14(18-16(17)22)15(21)19-8-10-20(11-9-19)26(23,24)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H3,17,18,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 400.53 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9262573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).