N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide

C10H15N3O4S — CID 165493951

IUPACN-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O4S/c1-2-12(8-7-11)18(16,17)10-5-3-9(4-6-10)13(14)15/h3-6H,2,7-8,11H2,1H3
InChIKeyLFFSDDRZMVVHKQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.56
Rot. Bonds6

About N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide

N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 165493951) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID165493951
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC NameN-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O4S/c1-2-12(8-7-11)18(16,17)10-5-3-9(4-6-10)13(14)15/h3-6H,2,7-8,11H2,1H3
InChIKeyLFFSDDRZMVVHKQ-UHFFFAOYSA-N
XLogP0.56
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.56
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'}

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Related Compounds

N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-(2-aminoethyl)-4-methyl-N-propylbenzenesulfonamide
CID 61348592
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide (CID 165493951) is N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide is CCN(CCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is LFFSDDRZMVVHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-2-12(8-7-11)18(16,17)10-5-3-9(4-6-10)13(14)15/h3-6H,2,7-8,11H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide?
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 273.31 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 165493951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).