N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide

C13H21N3O4S — CID 115993200

IUPACN-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-6-10-15(3)21(19,20)12-9-7-8-11(14-5-2)13(12)16(17)18/h7-9,14H,4-6,10H2,1-3H3
InChIKeyUBYIVGZEOGBNKX-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds8

About N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide

N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 115993200) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID115993200
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
SMILESCCCCN(C)S(=O)(=O)c1cccc(NCC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-4-6-10-15(3)21(19,20)12-9-7-8-11(14-5-2)13(12)16(17)18/h7-9,14H,4-6,10H2,1-3H3
InChIKeyUBYIVGZEOGBNKX-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.45
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'}

Analyze N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
N-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
N-butyl-3-(ethylamino)-N-methylpyridine-2-sulfonamide
CID 103303046
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
N-ethyl-3-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 115992675
3-[3-(dimethylamino)propoxy]-N-ethyl-2-nitroaniline
CID 80871733

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide (CID 115993200) is N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide is CCCCN(C)S(=O)(=O)c1cccc(NCC)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is UBYIVGZEOGBNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-4-6-10-15(3)21(19,20)12-9-7-8-11(14-5-2)13(12)16(17)18/h7-9,14H,4-6,10H2,1-3H3.
What are the key properties of N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide?
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).