4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide

C12H18N4O4S — CID 26455707

IUPAC4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)11-4-3-10(21(13,19)20)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3,(H2,13,19,20)
InChIKeyNLNCXHDPUORETP-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.38
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide

4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 26455707) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
PubChem CID26455707
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)11-4-3-10(21(13,19)20)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3,(H2,13,19,20)
InChIKeyNLNCXHDPUORETP-UHFFFAOYSA-N
XLogP0.38
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.38
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

1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737308
1-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-4-propylpiperazine
CID 4822749
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
1-ethyl-4-[1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-yl]piperazine
CID 133292746
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 108773305
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide (CID 26455707) is 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide is CCN1CCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is NLNCXHDPUORETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)11-4-3-10(21(13,19)20)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3,(H2,13,19,20).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide?
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 314.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26455707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).