N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide

C16H27N4O4S+ — CID 7761235

IUPACN,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O4S/c1-4-17-9-11-18(12-10-17)15-8-7-14(13-16(15)20(21)22)25(23,24)19(5-2)6-3/h7-8,13H,4-6,9-12H2,1-3H3/p+1
InChIKeyOAPYRQDHVKNBSF-UHFFFAOYSA-O
MW371.48 g/mol
LogP0.35
Rot. Bonds7

About N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide

N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 7761235) has the molecular formula C16H27N4O4S+ and a molecular weight of 371.48 g/mol. Its IUPAC name is N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
PubChem CID7761235
Molecular FormulaC16H27N4O4S+
Molecular Weight371.48 g/mol
Exact Mass371.17
IUPAC NameN,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H26N4O4S/c1-4-17-9-11-18(12-10-17)15-8-7-14(13-16(15)20(21)22)25(23,24)19(5-2)6-3/h7-8,13H,4-6,9-12H2,1-3H3/p+1
InChIKeyOAPYRQDHVKNBSF-UHFFFAOYSA-O
XLogP0.35
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
N,N-diethyl-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrobenzenesulfonamide
CID 133422525
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 39963683
4-(2,3-dihydroindol-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 4877058

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide (CID 7761235) is N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is OAPYRQDHVKNBSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N4O4S/c1-4-17-9-11-18(12-10-17)15-8-7-14(13-16(15)20(21)22)25(23,24)19(5-2)6-3/h7-8,13H,4-6,9-12H2,1-3H3/p+1.
What are the key properties of N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide?
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 371.48 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 7761235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).