4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

C20H22N4O3S — CID 41283435

IUPAC4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCN(C)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-22(2)18-5-3-4-17(14-18)20(25)23-10-12-24(13-11-23)28(26,27)19-8-6-16(15-21)7-9-19/h3-9,14H,10-13H2,1-2H3
InChIKeyNAZGAGSMRQJPHZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.77
Rot. Bonds4

About 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile

4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 41283435) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID41283435
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCN(C)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-22(2)18-5-3-4-17(14-18)20(25)23-10-12-24(13-11-23)28(26,27)19-8-6-16(15-21)7-9-19/h3-9,14H,10-13H2,1-2H3
InChIKeyNAZGAGSMRQJPHZ-UHFFFAOYSA-N
XLogP1.77
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7408927
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 9150197
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 26204325
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 27829290
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464
4-[4-(3-bromophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 26559281
3-[4-[4-(dimethylamino)benzoyl]piperazine-1-carbonyl]benzonitrile
CID 110365202
N,N-dimethyl-3-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]benzenesulfonamide
CID 26867736
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4820388
3-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 4805711
4-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329948

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile (CID 41283435) is 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is CN(C)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is NAZGAGSMRQJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-22(2)18-5-3-4-17(14-18)20(25)23-10-12-24(13-11-23)28(26,27)19-8-6-16(15-21)7-9-19/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile?
4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 398.49 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 41283435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).