N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

C13H20N2O5S — CID 103895100

IUPACN-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)(C)C(C)(C)O
InChIInChI=1S/C13H20N2O5S/c1-9-7-6-8-10(15(17)18)11(9)21(19,20)14-12(2,3)13(4,5)16/h6-8,14,16H,1-5H3
InChIKeyUAPQKLZEBCWMRU-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.73
Rot. Bonds5

About N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 103895100) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID103895100
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC NameN-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)(C)C(C)(C)O
InChIInChI=1S/C13H20N2O5S/c1-9-7-6-8-10(15(17)18)11(9)21(19,20)14-12(2,3)13(4,5)16/h6-8,14,16H,1-5H3
InChIKeyUAPQKLZEBCWMRU-UHFFFAOYSA-N
XLogP1.73
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
(2R)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]-2-phenylpropanamide
CID 52501779
(2S)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]-2-phenylpropanamide
CID 52501778
2-methyl-6-nitrobenzenesulfonic acid;hydrochloride
CID 88828256
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 104626488
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 75392215

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (CID 103895100) is N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC(C)(C)C(C)(C)O.
What is the InChIKey of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is UAPQKLZEBCWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-9-7-6-8-10(15(17)18)11(9)21(19,20)14-12(2,3)13(4,5)16/h6-8,14,16H,1-5H3.
What are the key properties of N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 103895100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).