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

C20H24FN5O3S — CID 53064559

IUPAC3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27)
InChIKeyKLPOKDBECSKPIN-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.31
Rot. Bonds9

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

3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 53064559) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID53064559
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H24FN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27)
InChIKeyKLPOKDBECSKPIN-UHFFFAOYSA-N
XLogP2.31
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064515
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(4-fluorophenyl)propanamide
CID 53064527
N-(4-acetamidophenyl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064568
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 26880672
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46320685
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)propanamide
CID 31747284
2-[[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 92871347
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 34368790
3-[5-(diethylsulfamoyl)benzimidazol-1-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 53064197
N-(1,3-benzothiazol-2-yl)-3-[5-(diethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064544
1-[(2R)-butan-2-yl]-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 95086558

Frequently Asked Questions

What is the IUPAC name of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 53064559) is 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is KLPOKDBECSKPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-3-25(4-2)30(28,29)17-9-10-19-18(13-17)23-24-26(19)12-11-20(27)22-14-15-5-7-16(21)8-6-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,22,27).
What are the key properties of 3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[5-(diethylsulfamoyl)benzotriazol-1-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 433.51 g/mol, XLogP of 2.31, 9 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)methyl]propanamide is sourced from PubChem (CID 53064559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).