2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile

C17H25N5O2S — CID 99802300

IUPAC2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2C#N)CC1
InChIInChI=1S/C17H25N5O2S/c1-19-5-9-21(10-6-19)17-4-3-16(13-15(17)14-18)25(23,24)22-11-7-20(2)8-12-22/h3-4,13H,5-12H2,1-2H3
InChIKeyPVIGLDZNVDDLII-UHFFFAOYSA-N
MW363.49 g/mol
LogP0.25
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile

2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 99802300) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID99802300
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2C#N)CC1
InChIInChI=1S/C17H25N5O2S/c1-19-5-9-21(10-6-19)17-4-3-16(13-15(17)14-18)25(23,24)22-11-7-20(2)8-12-22/h3-4,13H,5-12H2,1-2H3
InChIKeyPVIGLDZNVDDLII-UHFFFAOYSA-N
XLogP0.25
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-5-bromobenzonitrile
CID 133451292
2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 9111616
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
4-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26541847

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile (CID 99802300) is 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile is CN1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2C#N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is PVIGLDZNVDDLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-19-5-9-21(10-6-19)17-4-3-16(13-15(17)14-18)25(23,24)22-11-7-20(2)8-12-22/h3-4,13H,5-12H2,1-2H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile?
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 363.49 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 99802300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).