N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21F2N5O3S2 — CID 26368858

IUPACN-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N5O3S2/c1-3-26-18(12-27(32(2,29)30)17-7-5-4-6-8-17)24-25-20(26)31-13-19(28)23-16-10-14(21)9-15(22)11-16/h4-11H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyAQGOBTIPTUPVKD-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.27
Rot. Bonds9

About N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 26368858) has the molecular formula C20H21F2N5O3S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID26368858
Molecular FormulaC20H21F2N5O3S2
Molecular Weight481.55 g/mol
Exact Mass481.11
IUPAC NameN-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C20H21F2N5O3S2/c1-3-26-18(12-27(32(2,29)30)17-7-5-4-6-8-17)24-25-20(26)31-13-19(28)23-16-10-14(21)9-15(22)11-16/h4-11H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyAQGOBTIPTUPVKD-UHFFFAOYSA-N
XLogP3.27
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 26368845
N-(3,5-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368837
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50752655
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
N-(2,4-dimethylphenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368843
2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 26368842
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 50752440
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 50752459
N-(3-acetylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270658
N-(3-chlorophenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50752527
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17186494
N-[[4-ethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 46270882

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 26368858) is N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AQGOBTIPTUPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S2/c1-3-26-18(12-27(32(2,29)30)17-7-5-4-6-8-17)24-25-20(26)31-13-19(28)23-16-10-14(21)9-15(22)11-16/h4-11H,3,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 26368858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).