2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone

C20H21N3O3S2 — CID 992147

IUPAC2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H21N3O3S2/c24-19(22-13-7-2-8-14-22)15-27-20-21-17-11-5-6-12-18(17)23(20)28(25,26)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyOCUODGXUXGKDLA-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.38
Rot. Bonds5

About 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone

2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone (PubChem CID 992147) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
PubChem CID992147
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
SMILESO=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H21N3O3S2/c24-19(22-13-7-2-8-14-22)15-27-20-21-17-11-5-6-12-18(17)23(20)28(25,26)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2
InChIKeyOCUODGXUXGKDLA-UHFFFAOYSA-N
XLogP3.38
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone (CID 992147) is 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone is O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is OCUODGXUXGKDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-19(22-13-7-2-8-14-22)15-27-20-21-17-11-5-6-12-18(17)23(20)28(25,26)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2.
What are the key properties of 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone?
2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 415.54 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)benzimidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 992147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).