4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide

C11H16N2O6S — CID 65112999

IUPAC4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-3-11(2,15)7-12-20(18,19)8-4-5-10(14)9(6-8)13(16)17/h4-6,12,14-15H,3,7H2,1-2H3
InChIKeyBIORBCPIGWSJIT-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.74
Rot. Bonds6

About 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide (PubChem CID 65112999) has the molecular formula C11H16N2O6S and a molecular weight of 304.32 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
PubChem CID65112999
Molecular FormulaC11H16N2O6S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide
SMILESCCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S/c1-3-11(2,15)7-12-20(18,19)8-4-5-10(14)9(6-8)13(16)17/h4-6,12,14-15H,3,7H2,1-2H3
InChIKeyBIORBCPIGWSJIT-UHFFFAOYSA-N
XLogP0.74
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.74
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-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
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-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
(2S)-2-methyl-1-(4-methylsulfonyl-2-nitroanilino)butan-2-ol
CID 94797049
2-[[(4-hydroxy-3-nitrophenyl)sulfonylamino]methyl]butanoic acid
CID 65222533
3-fluoro-N-(2-hydroxy-2-methylbutyl)-4-methylbenzenesulfonamide
CID 65112867
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide (CID 65112999) is 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide is CCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide?
The InChIKey is BIORBCPIGWSJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S/c1-3-11(2,15)7-12-20(18,19)8-4-5-10(14)9(6-8)13(16)17/h4-6,12,14-15H,3,7H2,1-2H3.
What are the key properties of 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide has a molecular weight of 304.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-hydroxy-2-methylbutyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65112999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).