5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

C16H23N3O3S — CID 7573828

IUPAC5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C16H23N3O3S/c1-11-6-5-7-12(2)19(11)23(21,22)13-8-9-14-15(10-13)18(4)16(20)17(14)3/h8-12H,5-7H2,1-4H3/t11-,12+
InChIKeyPBTKNYLVBXDIMG-TXEJJXNPSA-N
MW337.45 g/mol
LogP1.83
Rot. Bonds2

About 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one

5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (PubChem CID 7573828) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
PubChem CID7573828
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C16H23N3O3S/c1-11-6-5-7-12(2)19(11)23(21,22)13-8-9-14-15(10-13)18(4)16(20)17(14)3/h8-12H,5-7H2,1-4H3/t11-,12+
InChIKeyPBTKNYLVBXDIMG-TXEJJXNPSA-N
XLogP1.83
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dihydro-2-oxo-1-propyl-1H-benzimidazole-5-sulfonamide
CID 28819101
N,1,3,6-tetramethyl-2-oxo-N-phenyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 5300967
1,3-dimethyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 974153
5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,3-dimethylbenzimidazol-2-one
CID 1247966
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 39886452
N-benzyl-N,1,3-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 701131
1,3-dimethyl-5-(4-morpholinylsulfonyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 751864
5-(2,3-Dihydroindol-1-ylsulfonyl)-1,3-diethyl-2-benzimidazolone
CID 1253526
1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonic acid
CID 2055845
N-(2-methoxyethyl)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonamide
CID 3158005
N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
CID 3427299
1-butyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole-2-thiol
CID 3527584

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one (CID 7573828) is 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
The InChIKey is PBTKNYLVBXDIMG-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-6-5-7-12(2)19(11)23(21,22)13-8-9-14-15(10-13)18(4)16(20)17(14)3/h8-12H,5-7H2,1-4H3/t11-,12+.
What are the key properties of 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one?
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one has a molecular weight of 337.45 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 7573828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).