N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H20FN5O3S2 — CID 2105365

IUPACN-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C19H20FN5O3S2/c1-24(2)30(27,28)16-10-8-15(9-11-16)21-17(26)12-29-19-23-22-18(25(19)3)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyYQQPKKSVJZOWLX-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.60
Rot. Bonds7

About N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2105365) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2105365
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C19H20FN5O3S2/c1-24(2)30(27,28)16-10-8-15(9-11-16)21-17(26)12-29-19-23-22-18(25(19)3)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,26)
InChIKeyYQQPKKSVJZOWLX-UHFFFAOYSA-N
XLogP2.60
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
N-(4-acetylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2637154
N-(4-fluorophenyl)-2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2192044
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
N-(4-bromo-3-methylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35985279
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 7341775
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 22829914
2-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 53128146
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2105365) is N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YQQPKKSVJZOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-24(2)30(27,28)16-10-8-15(9-11-16)21-17(26)12-29-19-23-22-18(25(19)3)13-4-6-14(20)7-5-13/h4-11H,12H2,1-3H3,(H,21,26).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 449.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2105365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).