5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline

C25H28N4O4S — CID 2906354

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-20(22-10-6-3-7-11-22)26-24-18-23(12-13-25(24)29(30)31)27-14-16-28(17-15-27)34(32,33)19-21-8-4-2-5-9-21/h2-13,18,20,26H,14-17,19H2,1H3
InChIKeyGXMRPVBBBWVSKW-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.42
Rot. Bonds8

About 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline

5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline (PubChem CID 2906354) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
PubChem CID2906354
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
SMILESCC(Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H28N4O4S/c1-20(22-10-6-3-7-11-22)26-24-18-23(12-13-25(24)29(30)31)27-14-16-28(17-15-27)34(32,33)19-21-8-4-2-5-9-21/h2-13,18,20,26H,14-17,19H2,1H3
InChIKeyGXMRPVBBBWVSKW-UHFFFAOYSA-N
XLogP4.42
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.42
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

5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 98312673
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline (CID 2906354) is 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline is CC(Nc1cc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
The InChIKey is GXMRPVBBBWVSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-20(22-10-6-3-7-11-22)26-24-18-23(12-13-25(24)29(30)31)27-14-16-28(17-15-27)34(32,33)19-21-8-4-2-5-9-21/h2-13,18,20,26H,14-17,19H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline?
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline has a molecular weight of 480.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline is sourced from PubChem (CID 2906354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).