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

C20H26N4O4S — CID 7112134

IUPAC5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)c3ccccc3)c2)CC1
InChIInChI=1S/C20H26N4O4S/c1-3-29(27,28)23-13-11-22(12-14-23)18-9-10-20(24(25)26)19(15-18)21-16(2)17-7-5-4-6-8-17/h4-10,15-16,21H,3,11-14H2,1-2H3/t16-/m0/s1
InChIKeyUUKRSZSKURUMHQ-INIZCTEOSA-N
MW418.52 g/mol
LogP3.24
Rot. Bonds7

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

5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline (PubChem CID 7112134) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline.

Molecular Properties

Compound Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
PubChem CID7112134
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
SMILESCCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)c3ccccc3)c2)CC1
InChIInChI=1S/C20H26N4O4S/c1-3-29(27,28)23-13-11-22(12-14-23)18-9-10-20(24(25)26)19(15-18)21-16(2)17-7-5-4-6-8-17/h4-10,15-16,21H,3,11-14H2,1-2H3/t16-/m0/s1
InChIKeyUUKRSZSKURUMHQ-INIZCTEOSA-N
XLogP3.24
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.24
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-benzylsulfonylpiperazin-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 2906354
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
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
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
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The IUPAC name of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline (CID 7112134) is 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline.
What is the SMILES notation for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The canonical SMILES for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline is CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)c3ccccc3)c2)CC1.
What is the InChIKey of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline?
The InChIKey is UUKRSZSKURUMHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-3-29(27,28)23-13-11-22(12-14-23)18-9-10-20(24(25)26)19(15-18)21-16(2)17-7-5-4-6-8-17/h4-10,15-16,21H,3,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline?
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline has a molecular weight of 418.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline is sourced from PubChem (CID 7112134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).