5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

C22H27Cl2N5O5S — CID 2941217

IUPAC5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1
InChIInChI=1S/C22H27Cl2N5O5S/c23-19-3-2-18(16-20(19)24)35(32,33)28-9-7-27(8-10-28)17-1-4-22(29(30)31)21(15-17)25-5-6-26-11-13-34-14-12-26/h1-4,15-16,25H,5-14H2
InChIKeyFYOQHCKIWSPUFH-UHFFFAOYSA-N
MW544.46 g/mol
LogP3.16
Rot. Bonds8

About 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline

5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (PubChem CID 2941217) has the molecular formula C22H27Cl2N5O5S and a molecular weight of 544.46 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
PubChem CID2941217
Molecular FormulaC22H27Cl2N5O5S
Molecular Weight544.46 g/mol
Exact Mass543.11
IUPAC Name5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1
InChIInChI=1S/C22H27Cl2N5O5S/c23-19-3-2-18(16-20(19)24)35(32,33)28-9-7-27(8-10-28)17-1-4-22(29(30)31)21(15-17)25-5-6-26-11-13-34-14-12-26/h1-4,15-16,25H,5-14H2
InChIKeyFYOQHCKIWSPUFH-UHFFFAOYSA-N
XLogP3.16
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-morpholinyl)ethyl]-2-nitro-5-[4-(phenylsulfonyl)-1-piperazinyl]aniline
CID 2919661
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2936247
N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2932670
1-[5-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-methylpiperazine
CID 2915352
4-(3-Morpholin-4-yl-4-nitrophenyl)-1-(phenylsulfonyl)piperazine
CID 2889186
4-[5-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]morpholine
CID 2890411
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-nitroaniline
CID 2895023
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2940883
1-(3,4-Dichlorophenyl)sulfonyl-4-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2942744
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
CID 2943415
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-2-nitroaniline
CID 2949976
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-ethyl-2-nitroaniline
CID 2952165

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline (CID 2941217) is 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1NCCN1CCOCC1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
The InChIKey is FYOQHCKIWSPUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O5S/c23-19-3-2-18(16-20(19)24)35(32,33)28-9-7-27(8-10-28)17-1-4-22(29(30)31)21(15-17)25-5-6-26-11-13-34-14-12-26/h1-4,15-16,25H,5-14H2.
What are the key properties of 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline?
5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline has a molecular weight of 544.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-morpholin-4-ylethyl)-2-nitroaniline is sourced from PubChem (CID 2941217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).