5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C15H20N4O5S2 — CID 31316655

IUPAC5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2[nH]1
InChIInChI=1S/C15H20N4O5S2/c20-15-16-13-2-1-12(9-14(13)17-15)26(23,24)19-6-4-18(5-7-19)11-3-8-25(21,22)10-11/h1-2,9,11H,3-8,10H2,(H2,16,17,20)/t11-/m1/s1
InChIKeyPNKVKNPXAIXKID-LLVKDONJSA-N
MW400.48 g/mol
LogP-0.65
Rot. Bonds3

About 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 31316655) has the molecular formula C15H20N4O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID31316655
Molecular FormulaC15H20N4O5S2
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC Name5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2[nH]1
InChIInChI=1S/C15H20N4O5S2/c20-15-16-13-2-1-12(9-14(13)17-15)26(23,24)19-6-4-18(5-7-19)11-3-8-25(21,22)10-11/h1-2,9,11H,3-8,10H2,(H2,16,17,20)/t11-/m1/s1
InChIKeyPNKVKNPXAIXKID-LLVKDONJSA-N
XLogP-0.65
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

(3S)-3-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818362
(3S)-3-[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818286
(3S)-3-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818275
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
(3S)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]thiolane 1,1-dioxide
CID 8818175
5-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8778115
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110398734
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193
5-[4-(3-aminocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119696028
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55385243
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
5-[4-(6-chloro-2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 133432444

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 31316655) is 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)cc2[nH]1.
What is the InChIKey of 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PNKVKNPXAIXKID-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O5S2/c20-15-16-13-2-1-12(9-14(13)17-15)26(23,24)19-6-4-18(5-7-19)11-3-8-25(21,22)10-11/h1-2,9,11H,3-8,10H2,(H2,16,17,20)/t11-/m1/s1.
What are the key properties of 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 400.48 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 31316655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).