3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide

C21H27FN2O5S — CID 55796196

IUPAC3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C21H27FN2O5S/c1-4-28-10-11-29-15-17-7-5-6-16(12-17)14-23-21(25)18-8-9-19(22)20(13-18)30(26,27)24(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,23,25)
InChIKeyUUUMVKSSVMZYPR-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.56
Rot. Bonds11

About 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide

3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide (PubChem CID 55796196) has the molecular formula C21H27FN2O5S and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide
PubChem CID55796196
Molecular FormulaC21H27FN2O5S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide
SMILESCCOCCOCc1cccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C21H27FN2O5S/c1-4-28-10-11-29-15-17-7-5-6-16(12-17)14-23-21(25)18-8-9-19(22)20(13-18)30(26,27)24(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,23,25)
InChIKeyUUUMVKSSVMZYPR-UHFFFAOYSA-N
XLogP2.56
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 39586980
N-benzyl-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 26534788
4-chloro-3-(dimethylsulfamoyl)-N-[(4-fluoro-3-methylphenyl)methyl]benzamide
CID 33305283
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-5-methylsulfanylfuran-2-carboxamide
CID 86940542
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-naphthalen-1-ylacetamide
CID 39590517
N-[(4-chlorophenyl)methyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 8713091
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55838174
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methylpent-2-enamide
CID 76868296
(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
CID 39587833
3-(dimethylsulfamoyl)-4-methoxy-N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]benzamide
CID 46442346
3-(dimethylsulfamoyl)-N-[2-[[4-(ethoxymethyl)phenyl]methylamino]-2-oxoethyl]benzamide
CID 30873014

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide (CID 55796196) is 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide is CCOCCOCc1cccc(CNC(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide?
The InChIKey is UUUMVKSSVMZYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O5S/c1-4-28-10-11-29-15-17-7-5-6-16(12-17)14-23-21(25)18-8-9-19(22)20(13-18)30(26,27)24(2)3/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,23,25).
What are the key properties of 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide?
3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide has a molecular weight of 438.52 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 55796196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).