5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

C19H21N3O4S — CID 126805154

IUPAC5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC(CO)(c4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C19H21N3O4S/c23-13-19(14-5-2-1-3-6-14)9-4-10-22(12-19)27(25,26)15-7-8-16-17(11-15)21-18(24)20-16/h1-3,5-8,11,23H,4,9-10,12-13H2,(H2,20,21,24)
InChIKeyQGTYTPWKPJGVNC-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.57
Rot. Bonds4

About 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one

5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (PubChem CID 126805154) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
PubChem CID126805154
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(S(=O)(=O)N3CCCC(CO)(c4ccccc4)C3)cc2[nH]1
InChIInChI=1S/C19H21N3O4S/c23-13-19(14-5-2-1-3-6-14)9-4-10-22(12-19)27(25,26)15-7-8-16-17(11-15)21-18(24)20-16/h1-3,5-8,11,23H,4,9-10,12-13H2,(H2,20,21,24)
InChIKeyQGTYTPWKPJGVNC-UHFFFAOYSA-N
XLogP1.57
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 46966762
5-[4-(3-aminopropanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119274754
4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]butanoic acid
CID 119934831
5-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 11933540
N-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 146091707
(6S)-1-methyl-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97150778
5-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 110398734
5-[4-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 166195527
5-[3-hydroxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129004406
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(hydroxymethyl)piperidin-3-ol
CID 164635553
2-oxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 9452865
5-[4-(4-amino-3-hydroxybutanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 167950186

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one (CID 126805154) is 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(S(=O)(=O)N3CCCC(CO)(c4ccccc4)C3)cc2[nH]1.
What is the InChIKey of 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QGTYTPWKPJGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-13-19(14-5-2-1-3-6-14)9-4-10-22(12-19)27(25,26)15-7-8-16-17(11-15)21-18(24)20-16/h1-3,5-8,11,23H,4,9-10,12-13H2,(H2,20,21,24).
What are the key properties of 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one?
5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one has a molecular weight of 387.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)-3-phenylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 126805154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).