2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C22H26FN5O3S2 — CID 50752459

IUPAC2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1
InChIInChI=1S/C22H26FN5O3S2/c1-15(2)16-5-9-18(10-6-16)24-21(29)14-32-22-26-25-20(27(22)3)13-28(33(4,30)31)19-11-7-17(23)8-12-19/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyKMZGVVMRAZNINB-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.77
Rot. Bonds9

About 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 50752459) has the molecular formula C22H26FN5O3S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID50752459
Molecular FormulaC22H26FN5O3S2
Molecular Weight491.61 g/mol
Exact Mass491.15
IUPAC Name2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1
InChIInChI=1S/C22H26FN5O3S2/c1-15(2)16-5-9-18(10-6-16)24-21(29)14-32-22-26-25-20(27(22)3)13-28(33(4,30)31)19-11-7-17(23)8-12-19/h5-12,15H,13-14H2,1-4H3,(H,24,29)
InChIKeyKMZGVVMRAZNINB-UHFFFAOYSA-N
XLogP3.77
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 50752527
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50752655
N-(3-acetylphenyl)-2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270658
2-[[4-ethyl-5-[(4-fluoro-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 50752546
2-[[2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 50752356
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17186494
N-(4-methoxyphenyl)-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46270830
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 92668726
2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 986422
2-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 26368771
N-(3,5-difluorophenyl)-2-[[4-ethyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 26368858
N-[(2R)-butan-2-yl]-2-[[4-methyl-5-[(4-methyl-N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92644120

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 50752459) is 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nnc(CN(c3ccc(F)cc3)S(C)(=O)=O)n2C)cc1.
What is the InChIKey of 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is KMZGVVMRAZNINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S2/c1-15(2)16-5-9-18(10-6-16)24-21(29)14-32-22-26-25-20(27(22)3)13-28(33(4,30)31)19-11-7-17(23)8-12-19/h5-12,15H,13-14H2,1-4H3,(H,24,29).
What are the key properties of 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 491.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluoro-N-methylsulfonylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 50752459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).