4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide

C12H18N2O6S — CID 106143830

IUPAC4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-12(2,5-6-15)8-13-21(19,20)9-3-4-11(16)10(7-9)14(17)18/h3-4,7,13,15-16H,5-6,8H2,1-2H3
InChIKeyRBWKUSXRACACCR-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.99
Rot. Bonds7

About 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide (PubChem CID 106143830) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
PubChem CID106143830
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC Name4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
SMILESCC(C)(CCO)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O6S/c1-12(2,5-6-15)8-13-21(19,20)9-3-4-11(16)10(7-9)14(17)18/h3-4,7,13,15-16H,5-6,8H2,1-2H3
InChIKeyRBWKUSXRACACCR-UHFFFAOYSA-N
XLogP0.99
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.99
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
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
CID 106245630
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-nitrobenzenesulfonamide
CID 106143674
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-4-nitrothiophene-2-sulfonamide
CID 106143626
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbenzenesulfonamide
CID 113318758

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide (CID 106143830) is 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide is CC(C)(CCO)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
The InChIKey is RBWKUSXRACACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-12(2,5-6-15)8-13-21(19,20)9-3-4-11(16)10(7-9)14(17)18/h3-4,7,13,15-16H,5-6,8H2,1-2H3.
What are the key properties of 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106143830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).