3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

C17H23N3O3S — CID 172968605

IUPAC3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H]1C[C@@]1(C)S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C17H23N3O3S/c1-12-11-17(12,2)24(22,23)19-9-7-13(8-10-19)20-15-6-4-3-5-14(15)18-16(20)21/h3-6,12-13H,7-11H2,1-2H3,(H,18,21)/t12-,17-/m1/s1
InChIKeyJQASIRYWZADVAQ-SJKOYZFVSA-N
MW349.46 g/mol
LogP2.09
Rot. Bonds3

About 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 172968605) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID172968605
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESC[C@@H]1C[C@@]1(C)S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C17H23N3O3S/c1-12-11-17(12,2)24(22,23)19-9-7-13(8-10-19)20-15-6-4-3-5-14(15)18-16(20)21/h3-6,12-13H,7-11H2,1-2H3,(H,18,21)/t12-,17-/m1/s1
InChIKeyJQASIRYWZADVAQ-SJKOYZFVSA-N
XLogP2.09
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431748
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 6735522
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 55434574
3-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 60531984
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3812080
3-[1-(3,3-dimethyl-1,2-dihydroinden-1-yl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 59322916
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3678291
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 47092482
3-[1-[(2-methylcyclopropyl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968394
3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431722
3-(4-hydroxycyclohexyl)-1H-benzimidazol-2-one
CID 70115038

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 172968605) is 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is C[C@@H]1C[C@@]1(C)S(=O)(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JQASIRYWZADVAQ-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-11-17(12,2)24(22,23)19-9-7-13(8-10-19)20-15-6-4-3-5-14(15)18-16(20)21/h3-6,12-13H,7-11H2,1-2H3,(H,18,21)/t12-,17-/m1/s1.
What are the key properties of 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 349.46 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 172968605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).