N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide

C13H13N3O7S2 — CID 75392215

IUPACN-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(O)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H13N3O7S2/c1-8-3-2-4-10(16(18)19)13(8)25(22,23)15-9-5-6-11(17)12(7-9)24(14,20)21/h2-7,15,17H,1H3,(H2,14,20,21)
InChIKeyZHYPSUCKPHQTRF-UHFFFAOYSA-N
MW387.40 g/mol
LogP1.06
Rot. Bonds5

About N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide

N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 75392215) has the molecular formula C13H13N3O7S2 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID75392215
Molecular FormulaC13H13N3O7S2
Molecular Weight387.40 g/mol
Exact Mass387.02
IUPAC NameN-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(O)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H13N3O7S2/c1-8-3-2-4-10(16(18)19)13(8)25(22,23)15-9-5-6-11(17)12(7-9)24(14,20)21/h2-7,15,17H,1H3,(H2,14,20,21)
InChIKeyZHYPSUCKPHQTRF-UHFFFAOYSA-N
XLogP1.06
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 55731702
N-(3-chloro-4-fluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532770
2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
2-methyl-6-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 52699412
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(2-aminophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 43605528
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 103895100
(2R)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]-2-phenylpropanamide
CID 52501779
(2S)-2-[(2-methyl-6-nitrophenyl)sulfonylamino]-2-phenylpropanamide
CID 52501778
2-methyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-6-nitrobenzenesulfonamide
CID 47062867
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-(2,4-difluorophenyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60532982

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide (CID 75392215) is N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1ccc(O)c(S(N)(=O)=O)c1.
What is the InChIKey of N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is ZHYPSUCKPHQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O7S2/c1-8-3-2-4-10(16(18)19)13(8)25(22,23)15-9-5-6-11(17)12(7-9)24(14,20)21/h2-7,15,17H,1H3,(H2,14,20,21).
What are the key properties of N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 387.40 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-sulfamoylphenyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 75392215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).