5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline

C22H22FN5O4S — CID 2942757

IUPAC5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22FN5O4S/c23-18-3-6-20(7-4-18)33(31,32)27-12-10-26(11-13-27)19-5-8-22(28(29)30)21(14-19)25-16-17-2-1-9-24-15-17/h1-9,14-15,25H,10-13,16H2
InChIKeyYZBSYDKMRINIJI-UHFFFAOYSA-N
MW471.51 g/mol
LogP3.25
Rot. Bonds7

About 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline

5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2942757) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2942757
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22FN5O4S/c23-18-3-6-20(7-4-18)33(31,32)27-12-10-26(11-13-27)19-5-8-22(28(29)30)21(14-19)25-16-17-2-1-9-24-15-17/h1-9,14-15,25H,10-13,16H2
InChIKeyYZBSYDKMRINIJI-UHFFFAOYSA-N
XLogP3.25
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitro-5-piperazin-1-ylphenyl)-N-(pyridin-3-ylmethyl)amine
CID 2771422
(5-{4-[(4-Chlorophenyl)sulfonyl]-1-piperazinyl}-2-nitrophenyl)(3-pyridinylmethyl)amine
CID 2914243
N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 3238629
2,5-difluoro-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]benzenesulfonamide
CID 3240067
2-nitro-5-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}-N-(pyridin-3-ylmethyl)aniline
CID 3740305
4-fluoro-N-(2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 4079117
3-nitro-N-phenyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 4367509
4-fluoro-N-(2-(4-(2-fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzenesulfonamide
CID 16806787
N-[2-(4-benzylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl]-2,5-difluorobenzene-1-sulfonamide
CID 16812364
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(pyridin-3-yl)ethyl)-4-nitrobenzenesulfonamide
CID 16823120
5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 2905983
5-[4-(Benzenesulfonyl)piperazin-1-yl]-8-nitroquinoline
CID 3140390

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2942757) is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1cccnc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is YZBSYDKMRINIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c23-18-3-6-20(7-4-18)33(31,32)27-12-10-26(11-13-27)19-5-8-22(28(29)30)21(14-19)25-16-17-2-1-9-24-15-17/h1-9,14-15,25H,10-13,16H2.
What are the key properties of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 471.51 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2942757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).