5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline

C25H28N4O4S2 — CID 40733521

IUPAC5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C25H28N4O4S2/c1-19(20-6-4-3-5-7-20)26-24-18-21(8-13-25(24)29(30)31)27-14-16-28(17-15-27)35(32,33)23-11-9-22(34-2)10-12-23/h3-13,18-19,26H,14-17H2,1-2H3/t19-/m1/s1
InChIKeyVPRPNNZAJGXFGS-LJQANCHMSA-N
MW512.66 g/mol
LogP5.00
Rot. Bonds8

About 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline

5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline (PubChem CID 40733521) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline.

Molecular Properties

Compound Name5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
PubChem CID40733521
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
SMILESCSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C25H28N4O4S2/c1-19(20-6-4-3-5-7-20)26-24-18-21(8-13-25(24)29(30)31)27-14-16-28(17-15-27)35(32,33)23-11-9-22(34-2)10-12-23/h3-13,18-19,26H,14-17H2,1-2H3/t19-/m1/s1
InChIKeyVPRPNNZAJGXFGS-LJQANCHMSA-N
XLogP5.00
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
N-benzyl-5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 4921080
5-[4-[(2-methyl-1,3-benzothiazol-5-yl)sulfonyl]piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 98312673
5-(4-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-nitro-N-propan-2-ylaniline
CID 2980468
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(2R)-4-phenylbutan-2-yl]aniline
CID 40938968
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
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The IUPAC name of 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline (CID 40733521) is 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline.
What is the SMILES notation for 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The canonical SMILES for 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline is CSc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N[C@H](C)c4ccccc4)c3)CC2)cc1.
What is the InChIKey of 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline?
The InChIKey is VPRPNNZAJGXFGS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-19(20-6-4-3-5-7-20)26-24-18-21(8-13-25(24)29(30)31)27-14-16-28(17-15-27)35(32,33)23-11-9-22(34-2)10-12-23/h3-13,18-19,26H,14-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline?
5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline has a molecular weight of 512.66 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline is sourced from PubChem (CID 40733521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).