N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide

C12H19N3O5S — CID 115306079

IUPACN-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-12(13,4-2)8-14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4,8,13H2,1-2H3
InChIKeySAQVFCCPLKSTQT-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.10
Rot. Bonds7

About N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide

N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide (PubChem CID 115306079) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
PubChem CID115306079
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
SMILESCCC(N)(CC)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-12(13,4-2)8-14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4,8,13H2,1-2H3
InChIKeySAQVFCCPLKSTQT-UHFFFAOYSA-N
XLogP1.10
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
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

4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
CID 65112999
N-(2-amino-2-ethylbutyl)-3-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119990091
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
N-(3-cyanopentan-3-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 61123919
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide (CID 115306079) is N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide is CCC(N)(CC)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide?
The InChIKey is SAQVFCCPLKSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-12(13,4-2)8-14-21(19,20)9-5-6-11(16)10(7-9)15(17)18/h5-7,14,16H,3-4,8,13H2,1-2H3.
What are the key properties of N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide?
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115306079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).