2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile

C19H19N5O2S — CID 110643464

IUPAC2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2[nH]1
InChIInChI=1S/C19H19N5O2S/c1-14-21-17-7-6-16(12-18(17)22-14)23-8-10-24(11-9-23)27(25,26)19-5-3-2-4-15(19)13-20/h2-7,12H,8-11H2,1H3,(H,21,22)
InChIKeyQBSQQGJYOXWHBL-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.25
Rot. Bonds3

About 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110643464) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID110643464
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1nc2ccc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2[nH]1
InChIInChI=1S/C19H19N5O2S/c1-14-21-17-7-6-16(12-18(17)22-14)23-8-10-24(11-9-23)27(25,26)19-5-3-2-4-15(19)13-20/h2-7,12H,8-11H2,1H3,(H,21,22)
InChIKeyQBSQQGJYOXWHBL-UHFFFAOYSA-N
XLogP2.25
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-6-(4-methylsulfonylpiperazin-1-yl)-1H-benzimidazole
CID 110643427
2-methyl-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1H-benzimidazole
CID 110643432
2-methyl-6-(4-thiophen-2-ylsulfonylpiperazin-1-yl)-1H-benzimidazole
CID 110643444
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-1H-benzimidazole
CID 110643459
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305969
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
2-[4-(6-oxo-1H-pyridin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110736013
3-[4-(2-methyl-3H-benzimidazol-5-yl)piperazine-1-carbonyl]benzonitrile
CID 110643372
2-[4-(1-methyl-2-oxo-3H-indol-5-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 110641009
2-methyl-6-piperazin-1-yl-1H-benzimidazole
CID 20580687

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 110643464) is 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is Cc1nc2ccc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2[nH]1.
What is the InChIKey of 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is QBSQQGJYOXWHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-14-21-17-7-6-16(12-18(17)22-14)23-8-10-24(11-9-23)27(25,26)19-5-3-2-4-15(19)13-20/h2-7,12H,8-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 381.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-3H-benzimidazol-5-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110643464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).