3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide

C12H19N3O4S — CID 82855298

IUPAC3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14(4-2)20(18,19)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyKDUOVYRLIPIGRW-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.99
Rot. Bonds7

About 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide

3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 82855298) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID82855298
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14(4-2)20(18,19)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyKDUOVYRLIPIGRW-UHFFFAOYSA-N
XLogP1.99
TPSA106.54 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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
6-amino-N-butyl-N-ethyl-5-nitropyridine-3-sulfonamide
CID 54414369
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
4-amino-N-ethyl-N-(3-hydroxypropyl)-3-methylbenzenesulfonamide
CID 113468571
3-amino-4-nitro-N-propylbenzenesulfonamide
CID 82854999
4-[butyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791222
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide (CID 82855298) is 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is KDUOVYRLIPIGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-5-8-14(4-2)20(18,19)10-6-7-12(15(16)17)11(13)9-10/h6-7,9H,3-5,8,13H2,1-2H3.
What are the key properties of 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide?
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82855298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).