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

C22H22ClN5O4S — CID 2914243

IUPAC5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22ClN5O4S/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
InChIKeyADWIXVISDNFSCL-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.77
Rot. Bonds7

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

5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 2914243) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
PubChem CID2914243
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC Name5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1
InChIInChI=1S/C22H22ClN5O4S/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
InChIKeyADWIXVISDNFSCL-UHFFFAOYSA-N
XLogP3.77
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.77
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'}

Analyze 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
CID 2924729
2-nitro-5-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}-N-(pyridin-3-ylmethyl)aniline
CID 3740305
3-nitro-N-phenyl-4-(pyridin-3-ylmethylamino)benzenesulfonamide
CID 4367509
N-(2-(4-benzylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)-4-chlorobenzenesulfonamide
CID 16806775
5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 2905983
2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]-N-(3-pyridinylmethyl)aniline
CID 2906049
5-(4-ethylsulfonyl-1-piperazinyl)-2-nitro-N-(3-pyridinylmethyl)aniline
CID 2915728
4-chloro-N-[2,2-dimethyl-3-[(5-nitroquinolin-8-yl)amino]propyl]benzenesulfonamide
CID 2894637
4-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 5156854
5-[4-(benzylsulfonyl)piperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 2919896
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline
CID 2942757
5-{4-[(4-Chlorophenyl)sulfonyl]piperazin-1-yl}-8-nitroquinoline
CID 2894801

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline (CID 2914243) is 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is ADWIXVISDNFSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/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-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline?
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 487.97 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 2914243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).