5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

C23H24N4O4S — CID 2904921

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C23H24N4O4S/c28-27(29)23-12-11-20(17-22(23)24-18-19-7-3-1-4-8-19)25-13-15-26(16-14-25)32(30,31)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2
InChIKeyRCYGJSHYSKHZQF-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.72
Rot. Bonds7

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline (PubChem CID 2904921) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
PubChem CID2904921
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C23H24N4O4S/c28-27(29)23-12-11-20(17-22(23)24-18-19-7-3-1-4-8-19)25-13-15-26(16-14-25)32(30,31)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2
InChIKeyRCYGJSHYSKHZQF-UHFFFAOYSA-N
XLogP3.72
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.72
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-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-(2-phenoxyethyl)aniline
CID 3691797
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
N-benzyl-5-(4-butylpiperazin-1-yl)-2-nitroaniline
CID 11660675
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-prop-2-enylaniline
CID 2936502
1-[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-2-phenoxyethanone
CID 2924948
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 2889329
N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 90987929
N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
N-ethyl-2-nitro-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]aniline
CID 2968085

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline (CID 2904921) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1ccccc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline?
The InChIKey is RCYGJSHYSKHZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-27(29)23-12-11-20(17-22(23)24-18-19-7-3-1-4-8-19)25-13-15-26(16-14-25)32(30,31)21-9-5-2-6-10-21/h1-12,17,24H,13-16,18H2.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline has a molecular weight of 452.54 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline is sourced from PubChem (CID 2904921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).