3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide

C19H22FN5O3S — CID 53064527

IUPAC3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3S/c1-3-24(4-2)29(27,28)16-9-10-18-17(13-16)22-23-25(18)12-11-19(26)21-15-7-5-14(20)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26)
InChIKeyGQCYCPXZVPSULC-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.63
Rot. Bonds8

About 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide

3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 53064527) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
PubChem CID53064527
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3S/c1-3-24(4-2)29(27,28)16-9-10-18-17(13-16)22-23-25(18)12-11-19(26)21-15-7-5-14(20)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26)
InChIKeyGQCYCPXZVPSULC-UHFFFAOYSA-N
XLogP2.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide (CID 53064527) is 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is GQCYCPXZVPSULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-3-24(4-2)29(27,28)16-9-10-18-17(13-16)22-23-25(18)12-11-19(26)21-15-7-5-14(20)6-8-15/h5-10,13H,3-4,11-12H2,1-2H3,(H,21,26).
What are the key properties of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide?
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 419.48 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 53064527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).