N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide

C20H24FN3O6S — CID 46491311

IUPACN-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C20H24FN3O6S/c1-5-23(6-2)31(28,29)19-12-15(8-9-18(19)30-7-3)22-20(25)14-10-16(21)13(4)17(11-14)24(26)27/h8-12H,5-7H2,1-4H3,(H,22,25)
InChIKeyMJWOZBAWYOQLFQ-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.72
Rot. Bonds9

About N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide

N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide (PubChem CID 46491311) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide
PubChem CID46491311
Molecular FormulaC20H24FN3O6S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide
SMILESCCOc1ccc(NC(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)cc1S(=O)(=O)N(CC)CC
InChIInChI=1S/C20H24FN3O6S/c1-5-23(6-2)31(28,29)19-12-15(8-9-18(19)30-7-3)22-20(25)14-10-16(21)13(4)17(11-14)24(26)27/h8-12H,5-7H2,1-4H3,(H,22,25)
InChIKeyMJWOZBAWYOQLFQ-UHFFFAOYSA-N
XLogP3.72
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
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-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3,5-difluorobenzamide
CID 8796668
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
ethyl 4-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17492838
ethyl 5-[[3-(diethylsulfamoyl)-4-ethoxyphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42025091
N-[2-[3-(diethylsulfamoyl)-4-ethoxyanilino]-2-oxoethyl]benzamide
CID 55349891
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3,5-dimethylbenzamide
CID 26421618
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methylbut-2-enamide
CID 31541629
2-ethoxy-5-[(4-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 2758762
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55792329
4-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 25445526
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-3-methyl-4-nitrobenzamide
CID 55340939
4-bromo-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-2,5-dimethylfuran-3-carboxamide
CID 55606313

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide (CID 46491311) is N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide is CCOc1ccc(NC(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)cc1S(=O)(=O)N(CC)CC.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
The InChIKey is MJWOZBAWYOQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O6S/c1-5-23(6-2)31(28,29)19-12-15(8-9-18(19)30-7-3)22-20(25)14-10-16(21)13(4)17(11-14)24(26)27/h8-12H,5-7H2,1-4H3,(H,22,25).
What are the key properties of N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide?
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide has a molecular weight of 453.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-fluoro-4-methyl-5-nitrobenzamide is sourced from PubChem (CID 46491311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).