N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide

C14H22N4O4S — CID 31753109

IUPACN,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H22N4O4S/c1-3-16(4-2)23(21,22)17-11-9-15(10-12-17)13-5-7-14(8-6-13)18(19)20/h5-8H,3-4,9-12H2,1-2H3
InChIKeyXJSLIHUIMPJELA-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.30
Rot. Bonds6

About N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide

N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide (PubChem CID 31753109) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
PubChem CID31753109
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC NameN,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H22N4O4S/c1-3-16(4-2)23(21,22)17-11-9-15(10-12-17)13-5-7-14(8-6-13)18(19)20/h5-8H,3-4,9-12H2,1-2H3
InChIKeyXJSLIHUIMPJELA-UHFFFAOYSA-N
XLogP1.30
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-nitrophenyl)-N-propylpiperazine-1-sulfonamide
CID 110620109
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-butan-2-ylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 19682745
1-(4-tert-butylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 15997991
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
4-(3-aminophenyl)-N,N-diethylpiperazine-1-sulfonamide
CID 43461730
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide (CID 31753109) is N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide?
The InChIKey is XJSLIHUIMPJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-3-16(4-2)23(21,22)17-11-9-15(10-12-17)13-5-7-14(8-6-13)18(19)20/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide?
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide has a molecular weight of 342.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-nitrophenyl)piperazine-1-sulfonamide is sourced from PubChem (CID 31753109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).