4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

C20H26N4O6S2 — CID 26943074

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O6S2/c1-3-22(4-2)32(29,30)18-10-11-19(20(16-18)24(25)26)21-12-14-23(15-13-21)31(27,28)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyCJRFFNIGKCKPNL-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.14
Rot. Bonds8

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 26943074) has the molecular formula C20H26N4O6S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID26943074
Molecular FormulaC20H26N4O6S2
Molecular Weight482.58 g/mol
Exact Mass482.13
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N4O6S2/c1-3-22(4-2)32(29,30)18-10-11-19(20(16-18)24(25)26)21-12-14-23(15-13-21)31(27,28)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3
InChIKeyCJRFFNIGKCKPNL-UHFFFAOYSA-N
XLogP2.14
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
1-(benzenesulfonyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 2890367
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058
1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 26943074) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is CJRFFNIGKCKPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S2/c1-3-22(4-2)32(29,30)18-10-11-19(20(16-18)24(25)26)21-12-14-23(15-13-21)31(27,28)17-8-6-5-7-9-17/h5-11,16H,3-4,12-15H2,1-2H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 482.58 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26943074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).