3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

C22H27N3O3S — CID 55431722

IUPAC3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-16(2)17-8-10-19(11-9-17)29(27,28)24-14-12-18(13-15-24)25-21-7-5-4-6-20(21)23-22(25)26/h4-11,16,18H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyQAFKEHPUVVRFOH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.87
Rot. Bonds5

About 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 55431722) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID55431722
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-16(2)17-8-10-19(11-9-17)29(27,28)24-14-12-18(13-15-24)25-21-7-5-4-6-20(21)23-22(25)26/h4-11,16,18H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyQAFKEHPUVVRFOH-UHFFFAOYSA-N
XLogP3.87
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.87
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
4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 55434574
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3812080
3-[1-[4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 4285765
3-[1-[3-chloro-4-(difluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 46445010
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
CID 40952437
[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963645
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3678291
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 55431722) is 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is CCC(C)c1ccc(S(=O)(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1.
What is the InChIKey of 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is QAFKEHPUVVRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-16(2)17-8-10-19(11-9-17)29(27,28)24-14-12-18(13-15-24)25-21-7-5-4-6-20(21)23-22(25)26/h4-11,16,18H,3,12-15H2,1-2H3,(H,23,26).
What are the key properties of 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 413.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 55431722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).