N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline

C24H26N4O4S — CID 2900359

IUPACN-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C24H26N4O4S/c29-28(30)24-12-11-22(17-23(24)25-18-20-7-3-1-4-8-20)26-13-15-27(16-14-26)33(31,32)19-21-9-5-2-6-10-21/h1-12,17,25H,13-16,18-19H2
InChIKeyQWIPMSANQZJSKJ-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.86
Rot. Bonds8

About N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline

N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline (PubChem CID 2900359) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline
PubChem CID2900359
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C24H26N4O4S/c29-28(30)24-12-11-22(17-23(24)25-18-20-7-3-1-4-8-20)26-13-15-27(16-14-26)33(31,32)19-21-9-5-2-6-10-21/h1-12,17,25H,13-16,18-19H2
InChIKeyQWIPMSANQZJSKJ-UHFFFAOYSA-N
XLogP3.86
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline?
The IUPAC name of N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline (CID 2900359) is N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline.
What is the SMILES notation for N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline?
The canonical SMILES for N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1ccccc1.
What is the InChIKey of N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline?
The InChIKey is QWIPMSANQZJSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c29-28(30)24-12-11-22(17-23(24)25-18-20-7-3-1-4-8-20)26-13-15-27(16-14-26)33(31,32)19-21-9-5-2-6-10-21/h1-12,17,25H,13-16,18-19H2.
What are the key properties of N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline?
N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline has a molecular weight of 466.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-benzylsulfonylpiperazin-1-yl)-2-nitroaniline is sourced from PubChem (CID 2900359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).