3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

C22H26N4O5S2 — CID 55431748

IUPAC3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C22H26N4O5S2/c27-22-23-20-5-1-2-6-21(20)26(22)17-11-15-25(16-12-17)33(30,31)19-9-7-18(8-10-19)32(28,29)24-13-3-4-14-24/h1-2,5-10,17H,3-4,11-16H2,(H,23,27)
InChIKeyJSYQPXODKUCZMS-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.14
Rot. Bonds5

About 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one

3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 55431748) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID55431748
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Name3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C22H26N4O5S2/c27-22-23-20-5-1-2-6-21(20)26(22)17-11-15-25(16-12-17)33(30,31)19-9-7-18(8-10-19)32(28,29)24-13-3-4-14-24/h1-2,5-10,17H,3-4,11-16H2,(H,23,27)
InChIKeyJSYQPXODKUCZMS-UHFFFAOYSA-N
XLogP2.14
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]sulfonylbenzenesulfonamide
CID 55434574
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 6735522
3-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3812080
3-[1-(4-butan-2-ylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 55431722
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
3-[1-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 41321603
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 3678291
3-[1-[(1R,2R)-1,2-dimethylcyclopropyl]sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 172968605
3-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one
CID 47092482
3-[1-(2-phenylethylsulfonyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 60531984
3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;hydrochloride
CID 70537515

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 55431748) is 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is JSYQPXODKUCZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c27-22-23-20-5-1-2-6-21(20)26(22)17-11-15-25(16-12-17)33(30,31)19-9-7-18(8-10-19)32(28,29)24-13-3-4-14-24/h1-2,5-10,17H,3-4,11-16H2,(H,23,27).
What are the key properties of 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 490.61 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 55431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).