3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide

C17H20FN3O5S — CID 9163771

IUPAC3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NN(C)C)c1OC
InChIInChI=1S/C17H20FN3O5S/c1-21(2)19-17(22)12-9-11(10-15(25-3)16(12)26-4)27(23,24)20-14-8-6-5-7-13(14)18/h5-10,20H,1-4H3,(H,19,22)
InChIKeyQHAXYLXWJILQIK-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.85
Rot. Bonds7

About 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide

3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide (PubChem CID 9163771) has the molecular formula C17H20FN3O5S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
PubChem CID9163771
Molecular FormulaC17H20FN3O5S
Molecular Weight397.43 g/mol
Exact Mass397.11
IUPAC Name3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NN(C)C)c1OC
InChIInChI=1S/C17H20FN3O5S/c1-21(2)19-17(22)12-9-11(10-15(25-3)16(12)26-4)27(23,24)20-14-8-6-5-7-13(14)18/h5-10,20H,1-4H3,(H,19,22)
InChIKeyQHAXYLXWJILQIK-UHFFFAOYSA-N
XLogP1.85
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzamide
CID 9295134
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-(4-methylsulfanylphenyl)benzamide
CID 27364829
N-[(1S)-1-cyclopropylethyl]-5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzamide
CID 41104484
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-(3-propan-2-ylphenyl)benzamide
CID 30502190
5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 41080971
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384330
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoate
CID 98384329
N-[2-[(3,4,5-trimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 69347102
5-[(3,4-difluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
CID 56808928
N-(2-fluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727137
3-chloro-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 974272

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide (CID 9163771) is 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NN(C)C)c1OC.
What is the InChIKey of 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
The InChIKey is QHAXYLXWJILQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O5S/c1-21(2)19-17(22)12-9-11(10-15(25-3)16(12)26-4)27(23,24)20-14-8-6-5-7-13(14)18/h5-10,20H,1-4H3,(H,19,22).
What are the key properties of 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide?
3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide has a molecular weight of 397.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminocarbamoyl)-N-(2-fluorophenyl)-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 9163771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).