N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

C22H20FN3O6S — CID 16961080

IUPACN-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20FN3O6S/c1-2-25(14-15-4-3-5-17(23)12-15)22(28)16-6-8-18(9-7-16)24-33(31,32)19-10-11-21(27)20(13-19)26(29)30/h3-13,24,27H,2,14H2,1H3
InChIKeyNVCRJNVHVXARHD-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.90
Rot. Bonds8

About N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide

N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (PubChem CID 16961080) has the molecular formula C22H20FN3O6S and a molecular weight of 473.48 g/mol. Its IUPAC name is N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
PubChem CID16961080
Molecular FormulaC22H20FN3O6S
Molecular Weight473.48 g/mol
Exact Mass473.11
IUPAC NameN-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide
SMILESCCN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H20FN3O6S/c1-2-25(14-15-4-3-5-17(23)12-15)22(28)16-6-8-18(9-7-16)24-33(31,32)19-10-11-21(27)20(13-19)26(29)30/h3-13,24,27H,2,14H2,1H3
InChIKeyNVCRJNVHVXARHD-UHFFFAOYSA-N
XLogP3.90
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

N-(2-hydroxy-5-sulfamoylphenyl)-4-nitrobenzamide
CID 4280205
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-(morpholin-4-yl)-3-nitrobenzamide
CID 5072235
N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 24979676
4-fluoro-N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]-3-methylbenzenesulfonamide
CID 24818382
4-fluoro-N-[4-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 24819739
[3-[[Butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4685339
4-(4-fluorophenyl)-N-(4-hydroxy-3-nitrophenyl)sulfonylbenzamide
CID 152771425
4-{[1-(4-Nitrophenyl)-N-(propan-2-YL)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 3934445
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 4106753
[3-[[(4-Nitrobenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4464434
3-{[N-(2-Methylpropyl)-1-(4-nitrophenyl)formamido]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 5087467
[4-[[Butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219267

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The IUPAC name of N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide (CID 16961080) is N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is CCN(Cc1cccc(F)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
The InChIKey is NVCRJNVHVXARHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6S/c1-2-25(14-15-4-3-5-17(23)12-15)22(28)16-6-8-18(9-7-16)24-33(31,32)19-10-11-21(27)20(13-19)26(29)30/h3-13,24,27H,2,14H2,1H3.
What are the key properties of N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide?
N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide has a molecular weight of 473.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(3-fluorophenyl)methyl]-4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 16961080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).