4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide

C9H13N3O4S — CID 43263670

IUPAC4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-3-11(2)17(15,16)7-4-5-8(10)9(6-7)12(13)14/h4-6H,3,10H2,1-2H3
InChIKeyDXJPJINGRBMNNQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.82
Rot. Bonds4

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

4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 43263670) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
PubChem CID43263670
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
SMILESCCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-3-11(2)17(15,16)7-4-5-8(10)9(6-7)12(13)14/h4-6H,3,10H2,1-2H3
InChIKeyDXJPJINGRBMNNQ-UHFFFAOYSA-N
XLogP0.82
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.82
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-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
4-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 64519441
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
4-butylsulfonyl-2-nitroaniline
CID 135078250
4-amino-N-ethyl-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459204
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
4-(chloromethylsulfonyl)-2-nitroaniline
CID 13193530
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 82846072

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide (CID 43263670) is 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide is CCN(C)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DXJPJINGRBMNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-11(2)17(15,16)7-4-5-8(10)9(6-7)12(13)14/h4-6H,3,10H2,1-2H3.
What are the key properties of 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide?
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43263670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).