4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide

C11H16N2O6S2 — CID 106245630

IUPAC4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S2/c1-11(15,7-20-2)6-12-21(18,19)8-3-4-10(14)9(5-8)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyMUQREXHCSZFIBC-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.69
Rot. Bonds7

About 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 106245630) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
PubChem CID106245630
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide
SMILESCSCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O6S2/c1-11(15,7-20-2)6-12-21(18,19)8-3-4-10(14)9(5-8)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3
InChIKeyMUQREXHCSZFIBC-UHFFFAOYSA-N
XLogP0.69
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106242953
4-hydroxy-N-(4-hydroxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 106143830
3-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427428
N-(2-amino-2-ethylbutyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 115306079
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]acetamide
CID 43217851
2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43400349
4-hydroxy-N-(3-methylbut-2-enyl)-3-nitrobenzenesulfonamide
CID 106191096
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-N-methylbenzamide
CID 103835608
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
methyl N-[4-[[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]sulfamoyl]phenyl]carbamate
CID 99873961

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide (CID 106245630) is 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide is CSCC(C)(O)CNS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is MUQREXHCSZFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-11(15,7-20-2)6-12-21(18,19)8-3-4-10(14)9(5-8)13(16)17/h3-5,12,14-15H,6-7H2,1-2H3.
What are the key properties of 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 336.39 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106245630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).