N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C23H30N4O5S — CID 27825980

IUPACN,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-3-26(4-2)33(31,32)20-12-9-19(10-13-20)11-14-23(28)25-17-15-24(16-18-25)21-7-5-6-8-22(21)27(29)30/h5-10,12-13H,3-4,11,14-18H2,1-2H3
InChIKeyWKZLPKDIPOEHGK-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.91
Rot. Bonds9

About N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 27825980) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID27825980
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC NameN,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C23H30N4O5S/c1-3-26(4-2)33(31,32)20-12-9-19(10-13-20)11-14-23(28)25-17-15-24(16-18-25)21-7-5-6-8-22(21)27(29)30/h5-10,12-13H,3-4,11,14-18H2,1-2H3
InChIKeyWKZLPKDIPOEHGK-UHFFFAOYSA-N
XLogP2.91
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
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-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983
3-(3,4-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 26555992
N,N-diethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 134008436
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868
2-(4-hydroxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 78806226
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
4-(2-methoxyethoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 60567246
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119365115
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 27825980) is N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is WKZLPKDIPOEHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-3-26(4-2)33(31,32)20-12-9-19(10-13-20)11-14-23(28)25-17-15-24(16-18-25)21-7-5-6-8-22(21)27(29)30/h5-10,12-13H,3-4,11,14-18H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 474.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-[4-(2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 27825980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).