4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 133313173

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)(C)O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)10-6-5-9(21(13,19)20)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3,(H2,13,19,20)
InChIKeyFSGYARVQQUAQAE-UHFFFAOYSA-N
MW317.37 g/mol
LogP0.84
Rot. Bonds6

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

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 133313173) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
PubChem CID133313173
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)(C)O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)10-6-5-9(21(13,19)20)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3,(H2,13,19,20)
InChIKeyFSGYARVQQUAQAE-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79377667
2-(N-ethyl-2-nitro-4-sulfamoylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 16959542
1-(2-amino-N-ethyl-4-methylsulfonylanilino)-2-methylpropan-2-ol
CID 79381958
4-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 79377211
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenesulfonamide
CID 79389604
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide (CID 133313173) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide is CCN(CC(C)(C)O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is FSGYARVQQUAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-14(8-12(2,3)16)10-6-5-9(21(13,19)20)7-11(10)15(17)18/h5-7,16H,4,8H2,1-3H3,(H2,13,19,20).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133313173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).