4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one

C24H32N4O6S — CID 59882992

IUPAC4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(S(=O)(=O)N2CCC(CNCC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)ccc1C
InChIInChI=1S/C24H32N4O6S/c1-16-6-7-19(12-22(16)33-2)35(31,32)28-10-8-17(9-11-28)13-25-14-18(29)15-34-21-5-3-4-20-23(21)27-24(30)26-20/h3-7,12,17-18,25,29H,8-11,13-15H2,1-2H3,(H2,26,27,30)
InChIKeyUMMKGPPRWJYXOF-UHFFFAOYSA-N
MW504.61 g/mol
LogP1.60
Rot. Bonds10

About 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one

4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 59882992) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID59882992
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cc(S(=O)(=O)N2CCC(CNCC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)ccc1C
InChIInChI=1S/C24H32N4O6S/c1-16-6-7-19(12-22(16)33-2)35(31,32)28-10-8-17(9-11-28)13-25-14-18(29)15-34-21-5-3-4-20-23(21)27-24(30)26-20/h3-7,12,17-18,25,29H,8-11,13-15H2,1-2H3,(H2,26,27,30)
InChIKeyUMMKGPPRWJYXOF-UHFFFAOYSA-N
XLogP1.60
TPSA136.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70001707
4-[(2R)-3-[[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70007918
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-[3-[(1-dibenzofuran-2-ylsulfonylpiperidin-4-yl)amino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 10280297
4-[3-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methylamino]-2-hydroxypropoxy]phenol
CID 18678599
(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-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 70573549
(2R)-1-[(2-methoxyphenyl)methylamino]-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-2-ol
CID 51980694
1-hexyl-3-[4-[4-[[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]urea
CID 10231394

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one (CID 59882992) is 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one is COc1cc(S(=O)(=O)N2CCC(CNCC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)ccc1C.
What is the InChIKey of 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UMMKGPPRWJYXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-16-6-7-19(12-22(16)33-2)35(31,32)28-10-8-17(9-11-28)13-25-14-18(29)15-34-21-5-3-4-20-23(21)27-24(30)26-20/h3-7,12,17-18,25,29H,8-11,13-15H2,1-2H3,(H2,26,27,30).
What are the key properties of 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one?
4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 504.61 g/mol, XLogP of 1.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[1-(3-methoxy-4-methylphenyl)sulfonylpiperidin-4-yl]methylamino]propoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 59882992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).