N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 82854182

IUPACN,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)N(CC)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-4-13-11-9-10(7-8-12(11)15(16)17)20(18,19)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyDPSYONBCADSXRQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds7

About N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide

N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide (PubChem CID 82854182) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
PubChem CID82854182
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
SMILESCCNc1cc(S(=O)(=O)N(CC)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-4-13-11-9-10(7-8-12(11)15(16)17)20(18,19)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyDPSYONBCADSXRQ-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.06
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

2-[5-(diethylsulfamoyl)-2-(ethylamino)anilino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 24510897
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
1-N,3-N-diethyl-4-nitrobenzene-1,3-diamine
CID 57469469
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
CID 78825367
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide (CID 82854182) is N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide is CCNc1cc(S(=O)(=O)N(CC)CC)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide?
The InChIKey is DPSYONBCADSXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-13-11-9-10(7-8-12(11)15(16)17)20(18,19)14(5-2)6-3/h7-9,13H,4-6H2,1-3H3.
What are the key properties of N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide?
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).