2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole

C18H22N4O2S2 — CID 44783569

IUPAC2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole
SMILESCCS(=O)(=O)N1CCN(Cc2cccs2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O2S2/c1-2-26(23,24)22-10-9-21(12-14-6-5-11-25-14)13-17(22)18-19-15-7-3-4-8-16(15)20-18/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,20)
InChIKeyVPVKCVNOSIBEMR-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.83
Rot. Bonds5

About 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole

2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole (PubChem CID 44783569) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole
PubChem CID44783569
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole
SMILESCCS(=O)(=O)N1CCN(Cc2cccs2)CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C18H22N4O2S2/c1-2-26(23,24)22-10-9-21(12-14-6-5-11-25-14)13-17(22)18-19-15-7-3-4-8-16(15)20-18/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,20)
InChIKeyVPVKCVNOSIBEMR-UHFFFAOYSA-N
XLogP2.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole (CID 44783569) is 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole is CCS(=O)(=O)N1CCN(Cc2cccs2)CC1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole?
The InChIKey is VPVKCVNOSIBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-2-26(23,24)22-10-9-21(12-14-6-5-11-25-14)13-17(22)18-19-15-7-3-4-8-16(15)20-18/h3-8,11,17H,2,9-10,12-13H2,1H3,(H,19,20).
What are the key properties of 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole?
2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole has a molecular weight of 390.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-4-(thiophen-2-ylmethyl)piperazin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 44783569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).