2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole

C21H26N4O2S — CID 650535

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole
SMILESCCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C21H26N4O2S/c1-2-12-25-20-11-7-6-10-19(20)22-21(25)23-13-15-24(16-14-23)28(26,27)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
InChIKeyUDSOFZDXCNQLQP-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.10
Rot. Bonds6

About 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole

2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole (PubChem CID 650535) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole
PubChem CID650535
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole
SMILESCCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C21H26N4O2S/c1-2-12-25-20-11-7-6-10-19(20)22-21(25)23-13-15-24(16-14-23)28(26,27)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
InChIKeyUDSOFZDXCNQLQP-UHFFFAOYSA-N
XLogP3.10
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole (CID 650535) is 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole is CCCn1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)nc2ccccc21.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole?
The InChIKey is UDSOFZDXCNQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-2-12-25-20-11-7-6-10-19(20)22-21(25)23-13-15-24(16-14-23)28(26,27)17-18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole?
2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole has a molecular weight of 398.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-1-propylbenzimidazole is sourced from PubChem (CID 650535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).