N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

C23H22Cl2N4O4S — CID 3712629

IUPACN-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N4O4S/c24-18-3-1-17(2-4-18)16-26-22-15-20(7-10-23(22)29(30)31)27-11-13-28(14-12-27)34(32,33)21-8-5-19(25)6-9-21/h1-10,15,26H,11-14,16H2
InChIKeyUPSGSIMPGQJFIW-UHFFFAOYSA-N
MW521.43 g/mol
LogP5.02
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline

N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (PubChem CID 3712629) has the molecular formula C23H22Cl2N4O4S and a molecular weight of 521.43 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
PubChem CID3712629
Molecular FormulaC23H22Cl2N4O4S
Molecular Weight521.43 g/mol
Exact Mass520.07
IUPAC NameN-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22Cl2N4O4S/c24-18-3-1-17(2-4-18)16-26-22-15-20(7-10-23(22)29(30)31)27-11-13-28(14-12-27)34(32,33)21-8-5-19(25)6-9-21/h1-10,15,26H,11-14,16H2
InChIKeyUPSGSIMPGQJFIW-UHFFFAOYSA-N
XLogP5.02
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorobenzyl)-2-nitro-5-(piperazin-1-yl)aniline
CID 2870667
1-{3-[(4-Chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine
CID 4494260
N-[(4-chlorophenyl)methyl]-5-(4-methylsulfonylpiperazin-1-yl)-2-nitroaniline
CID 2901754
N-[(3-chlorophenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3998505
N-[(4-chlorophenyl)-phenylmethyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 134588992
N-cyclopropyl-5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2932670
N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline
CID 2900359
N-benzyl-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2941242
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 2888995
N-benzyl-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2889837
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 2894808

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline (CID 3712629) is N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
The InChIKey is UPSGSIMPGQJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4S/c24-18-3-1-17(2-4-18)16-26-22-15-20(7-10-23(22)29(30)31)27-11-13-28(14-12-27)34(32,33)21-8-5-19(25)6-9-21/h1-10,15,26H,11-14,16H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline?
N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 521.43 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 3712629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).