4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one

C22H28N4O5S — CID 70001707

IUPAC4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(OC[C@H](O)CNCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2[nH]1
InChIInChI=1S/C22H28N4O5S/c27-17(15-31-20-8-4-7-19-21(20)25-22(28)24-19)14-23-13-16-9-11-26(12-10-16)32(29,30)18-5-2-1-3-6-18/h1-8,16-17,23,27H,9-15H2,(H2,24,25,28)/t17-/m1/s1
InChIKeyRPGBZYFUEJAZSH-QGZVFWFLSA-N
MW460.56 g/mol
LogP1.29
Rot. Bonds9

About 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one

4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 70001707) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID70001707
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cccc(OC[C@H](O)CNCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2[nH]1
InChIInChI=1S/C22H28N4O5S/c27-17(15-31-20-8-4-7-19-21(20)25-22(28)24-19)14-23-13-16-9-11-26(12-10-16)32(29,30)18-5-2-1-3-6-18/h1-8,16-17,23,27H,9-15H2,(H2,24,25,28)/t17-/m1/s1
InChIKeyRPGBZYFUEJAZSH-QGZVFWFLSA-N
XLogP1.29
TPSA127.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-[[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-3-phenylurea
CID 10210674
4-[(2R)-3-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70007918
4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 59882992
4-[3-[(1-dibenzofuran-2-ylsulfonylpiperidin-4-yl)amino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 10280297
(2S)-1-(9H-carbazol-4-yloxy)-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propan-2-ol
CID 10230721
(2S)-1-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-3-[(2-methyl-2,3-dihydro-1H-indol-4-yl)oxy]propan-2-ol
CID 10141164
4-[(2S)-2-hydroxy-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001951
4-[(2R)-2-hydroxy-3-[(1-naphthalen-2-ylsulfonylpiperidin-4-yl)methylamino]propoxy]phenol
CID 70000212
4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
CID 20570842
4-[(2R)-2-hydroxy-3-[[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]phenol
CID 70001665
(5Z)-5-[[4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87937666
ethyl 6-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 20760338

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one (CID 70001707) is 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cccc(OC[C@H](O)CNCC3CCN(S(=O)(=O)c4ccccc4)CC3)c2[nH]1.
What is the InChIKey of 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is RPGBZYFUEJAZSH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N4O5S/c27-17(15-31-20-8-4-7-19-21(20)25-22(28)24-19)14-23-13-16-9-11-26(12-10-16)32(29,30)18-5-2-1-3-6-18/h1-8,16-17,23,27H,9-15H2,(H2,24,25,28)/t17-/m1/s1.
What are the key properties of 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one?
4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 460.56 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70001707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).