4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 79377211

IUPAC4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)21(19,20)9-5-6-10(13)11(7-9)15(17)18/h5-7,16H,4,8,13H2,1-3H3
InChIKeyOWRARNYYPURUOV-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.96
Rot. Bonds6

About 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide

4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 79377211) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID79377211
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)21(19,20)9-5-6-10(13)11(7-9)15(17)18/h5-7,16H,4,8,13H2,1-3H3
InChIKeyOWRARNYYPURUOV-UHFFFAOYSA-N
XLogP0.96
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzenesulfonamide
CID 81438560
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
4-amino-N-butyl-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 61447205
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
CID 133313173
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide (CID 79377211) is 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is CCN(CC(C)(C)O)S(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is OWRARNYYPURUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)21(19,20)9-5-6-10(13)11(7-9)15(17)18/h5-7,16H,4,8,13H2,1-3H3.
What are the key properties of 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide?
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 79377211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).