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

C20H21ClFN5O3S2 — CID 55418227

IUPACN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H21ClFN5O3S2/c1-12(31-20-25-24-18(27(20)4)14-7-5-6-8-16(14)22)19(28)23-13-9-10-15(21)17(11-13)32(29,30)26(2)3/h5-12H,1-4H3,(H,23,28)
InChIKeyYXCBIOPQOGGNEJ-UHFFFAOYSA-N
MW498.01 g/mol
LogP3.64
Rot. Bonds7

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

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55418227) has the molecular formula C20H21ClFN5O3S2 and a molecular weight of 498.01 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55418227
Molecular FormulaC20H21ClFN5O3S2
Molecular Weight498.01 g/mol
Exact Mass497.08
IUPAC NameN-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C20H21ClFN5O3S2/c1-12(31-20-25-24-18(27(20)4)14-7-5-6-8-16(14)22)19(28)23-13-9-10-15(21)17(11-13)32(29,30)26(2)3/h5-12H,1-4H3,(H,23,28)
InChIKeyYXCBIOPQOGGNEJ-UHFFFAOYSA-N
XLogP3.64
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 43014157
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 9452340
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(5-chloro-1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 55771812
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18081755
(2S)-N-(3-chlorophenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7690279
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426440
(2S)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 41001194
(2S)-N-(3-chloro-4-fluorophenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8725402
(2S)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7690284
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46617238
N-(2-acetylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51234684

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55418227) is N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YXCBIOPQOGGNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S2/c1-12(31-20-25-24-18(27(20)4)14-7-5-6-8-16(14)22)19(28)23-13-9-10-15(21)17(11-13)32(29,30)26(2)3/h5-12H,1-4H3,(H,23,28).
What are the key properties of N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 498.01 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55418227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).