N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide

C9H13N3O4S — CID 82854112

IUPACN-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-9(12(13)14)8(6-7)10-2/h4-6,10-11H,3H2,1-2H3
InChIKeyQRJUAWDUSYWHFC-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.93
Rot. Bonds5

About N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide

N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 82854112) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID82854112
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC NameN-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-9(12(13)14)8(6-7)10-2/h4-6,10-11H,3H2,1-2H3
InChIKeyQRJUAWDUSYWHFC-UHFFFAOYSA-N
XLogP0.93
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-ethyl-3-(methylamino)-4-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-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
3-(methylamino)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 82846661
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
N-(2-methylpropyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845990
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
N-[2-(dimethylamino)propyl]-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847704
N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845650

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide (CID 82854112) is N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide is CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is QRJUAWDUSYWHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-9(12(13)14)8(6-7)10-2/h4-6,10-11H,3H2,1-2H3.
What are the key properties of N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide?
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82854112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).