4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 63691664

IUPAC4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-14(7-8-20-4-2)21(18,19)12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyICIUQIRQXVPNAJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.22
Rot. Bonds8

About 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide

4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide (PubChem CID 63691664) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
PubChem CID63691664
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCOCCN(CC)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-14(7-8-20-4-2)21(18,19)12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKeyICIUQIRQXVPNAJ-UHFFFAOYSA-N
XLogP1.22
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63696287
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940
N-(2-ethoxyethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82847137
4-amino-N-(3-ethoxypropyl)-2-nitrobenzenesulfonamide
CID 62145077
4-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62158913
2-amino-N-(2-ethoxyethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63698233
5-amino-N-(2-cyanoethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 62157569
5-amino-2-[(Z)-2-[4-amino-2-[bis(2-ethoxyethyl)sulfamoyl]phenyl]ethenyl]-N,N-bis(2-ethoxyethyl)benzenesulfonamide
CID 5380153
2-amino-5-chloro-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63695936
4-amino-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzenesulfonamide
CID 62152047
2,4-dibromo-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63691305
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide (CID 63691664) is 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide is CCOCCN(CC)S(=O)(=O)c1ccc(N)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide?
The InChIKey is ICIUQIRQXVPNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-14(7-8-20-4-2)21(18,19)12-6-5-10(13)9-11(12)15(16)17/h5-6,9H,3-4,7-8,13H2,1-2H3.
What are the key properties of 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide?
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 63691664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).