4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline

C12H18N4O4S — CID 62149272

IUPAC4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
SMILESCCN1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)21(19,20)12-4-3-10(13)9-11(12)16(17)18/h3-4,9H,2,5-8,13H2,1H3
InChIKeyAFKVXNZDBYDIBE-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.50
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline

4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline (PubChem CID 62149272) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
PubChem CID62149272
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline
SMILESCCN1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)21(19,20)12-4-3-10(13)9-11(12)16(17)18/h3-4,9H,2,5-8,13H2,1H3
InChIKeyAFKVXNZDBYDIBE-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
4-(3-methoxypyrrolidin-1-yl)sulfonyl-3-nitroaniline
CID 103538293
4-(2,2-dimethylmorpholin-4-yl)sulfonyl-3-nitroaniline
CID 62147726
3-nitro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)aniline
CID 66369933
4-(2-methylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62148619
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
[4-(4-amino-2-nitrophenyl)sulfonylmorpholin-2-yl]methanol
CID 81213005
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
1-(4-methyl-2-nitrophenyl)sulfonylazepane
CID 973417
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline (CID 62149272) is 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline is CCN1CCN(S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline?
The InChIKey is AFKVXNZDBYDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-2-14-5-7-15(8-6-14)21(19,20)12-4-3-10(13)9-11(12)16(17)18/h3-4,9H,2,5-8,13H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline?
4-(4-ethylpiperazin-1-yl)sulfonyl-3-nitroaniline has a molecular weight of 314.37 g/mol, XLogP of 0.50, 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)sulfonyl-3-nitroaniline is sourced from PubChem (CID 62149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).