2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole

C21H26N4O2S — CID 56835976

IUPAC2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(N3CCN(C)C(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H26N4O2S/c1-3-13-28(26,27)17-9-10-18-19(14-17)23-21(22-18)25-12-11-24(2)20(15-25)16-7-5-4-6-8-16/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,22,23)
InChIKeyGUHWVHQUMJTYGQ-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.24
Rot. Bonds5

About 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole

2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole (PubChem CID 56835976) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole
PubChem CID56835976
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole
SMILESCCCS(=O)(=O)c1ccc2nc(N3CCN(C)C(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H26N4O2S/c1-3-13-28(26,27)17-9-10-18-19(14-17)23-21(22-18)25-12-11-24(2)20(15-25)16-7-5-4-6-8-16/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,22,23)
InChIKeyGUHWVHQUMJTYGQ-UHFFFAOYSA-N
XLogP3.24
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 33919
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CID 11710963
2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole
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6-ethylsulfonyl-2-(3-phenylphenyl)-1H-benzimidazole
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CID 56835982
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
2-phenyl-4-(6-propylsulfonyl-1H-benzimidazol-2-yl)morpholine
CID 71454968
2-{2-[(3,4-dimethylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 773571
Leminoprazole
CID 65881
Ensulizole sodium
CID 23663543
CID 1712019
CID 1712019

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The IUPAC name of 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole (CID 56835976) is 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The canonical SMILES for 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole is CCCS(=O)(=O)c1ccc2nc(N3CCN(C)C(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
The InChIKey is GUHWVHQUMJTYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-13-28(26,27)17-9-10-18-19(14-17)23-21(22-18)25-12-11-24(2)20(15-25)16-7-5-4-6-8-16/h4-10,14,20H,3,11-13,15H2,1-2H3,(H,22,23).
What are the key properties of 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole?
2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole has a molecular weight of 398.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 56835976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).