5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline

C24H26N4O4S — CID 40871745

IUPAC5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
SMILESC[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H26N4O4S/c1-19(20-8-4-2-5-9-20)25-23-18-21(12-13-24(23)28(29)30)26-14-16-27(17-15-26)33(31,32)22-10-6-3-7-11-22/h2-13,18-19,25H,14-17H2,1H3/t19-/m0/s1
InChIKeyQTGRSDWBYMNKTP-IBGZPJMESA-N
MW466.56 g/mol
LogP4.28
Rot. Bonds7

About 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline

5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline (PubChem CID 40871745) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
PubChem CID40871745
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
SMILESC[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C24H26N4O4S/c1-19(20-8-4-2-5-9-20)25-23-18-21(12-13-24(23)28(29)30)26-14-16-27(17-15-26)33(31,32)22-10-6-3-7-11-22/h2-13,18-19,25H,14-17H2,1H3/t19-/m0/s1
InChIKeyQTGRSDWBYMNKTP-IBGZPJMESA-N
XLogP4.28
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.28
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-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
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
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
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
N-benzyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitroaniline
CID 2890205

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The IUPAC name of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline (CID 40871745) is 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline.
What is the SMILES notation for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The canonical SMILES for 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline is C[C@H](Nc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The InChIKey is QTGRSDWBYMNKTP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-19(20-8-4-2-5-9-20)25-23-18-21(12-13-24(23)28(29)30)26-14-16-27(17-15-26)33(31,32)22-10-6-3-7-11-22/h2-13,18-19,25H,14-17H2,1H3/t19-/m0/s1.
What are the key properties of 5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline?
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline has a molecular weight of 466.56 g/mol, XLogP of 4.28, 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]-2-nitro-N-[(1S)-1-phenylethyl]aniline is sourced from PubChem (CID 40871745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).