3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

C18H21FN2O3S2 — CID 51196838

IUPAC3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H21FN2O3S2/c1-21(2)26(23,24)16-8-5-7-14(12-16)18(22)20-10-11-25-13-15-6-3-4-9-17(15)19/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyNKJXAZUUHZTVFD-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.74
Rot. Bonds8

About 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide

3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (PubChem CID 51196838) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
PubChem CID51196838
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC Name3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2F)c1
InChIInChI=1S/C18H21FN2O3S2/c1-21(2)26(23,24)16-8-5-7-14(12-16)18(22)20-10-11-25-13-15-6-3-4-9-17(15)19/h3-9,12H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyNKJXAZUUHZTVFD-UHFFFAOYSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 51196852
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(diethylsulfamoyl)benzamide
CID 24548866
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 55381533
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46653254
N-(2-cyclopentylsulfanylethyl)-3-(dimethylsulfamoyl)benzamide
CID 94101566
3-(2-amino-2-oxoethoxy)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 134048512
N-[2-(diethylamino)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 43007092
N-[2-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-N-methylbenzamide
CID 55567664
3-[ethyl(phenyl)sulfamoyl]-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 31281999
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetic acid
CID 2456563
2-[[3-(dimethylsulfamoyl)benzoyl]amino]acetate
CID 2456562

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The IUPAC name of 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide (CID 51196838) is 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The canonical SMILES for 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)NCCSCc2ccccc2F)c1.
What is the InChIKey of 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
The InChIKey is NKJXAZUUHZTVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c1-21(2)26(23,24)16-8-5-7-14(12-16)18(22)20-10-11-25-13-15-6-3-4-9-17(15)19/h3-9,12H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide?
3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide has a molecular weight of 396.51 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylsulfamoyl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide is sourced from PubChem (CID 51196838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).