N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide

C22H20FN3O7S — CID 16961078

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F
InChIInChI=1S/C22H20FN3O7S/c1-25(13-14-3-10-21(33-2)18(23)11-14)22(28)15-4-6-16(7-5-15)24-34(31,32)17-8-9-20(27)19(12-17)26(29)30/h3-12,24,27H,13H2,1-2H3
InChIKeyFJZSOHFIEYMCPD-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.52
Rot. Bonds8

About N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide (PubChem CID 16961078) has the molecular formula C22H20FN3O7S and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
PubChem CID16961078
Molecular FormulaC22H20FN3O7S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F
InChIInChI=1S/C22H20FN3O7S/c1-25(13-14-3-10-21(33-2)18(23)11-14)22(28)15-4-6-16(7-5-15)24-34(31,32)17-8-9-20(27)19(12-17)26(29)30/h3-12,24,27H,13H2,1-2H3
InChIKeyFJZSOHFIEYMCPD-UHFFFAOYSA-N
XLogP3.52
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
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'}

Analyze N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide 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

4-[(4-ethoxyphenyl)sulfamoyl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 31916876
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 18192698
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
N-[2-(4-fluorophenyl)ethyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
CID 16960874
N-methyl-4-[(3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 4854406
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 16961086
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 17438125
4-[(3,4-dimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 55349044
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
3,4-difluoro-N-(3-fluoro-4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465638

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide (CID 16961078) is N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide is COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide?
The InChIKey is FJZSOHFIEYMCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O7S/c1-25(13-14-3-10-21(33-2)18(23)11-14)22(28)15-4-6-16(7-5-15)24-34(31,32)17-8-9-20(27)19(12-17)26(29)30/h3-12,24,27H,13H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide has a molecular weight of 489.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-methylbenzamide is sourced from PubChem (CID 16961078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).