N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

C21H22N4O4S2 — CID 23407141

IUPACN-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nnc(CS(=O)(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-4-10-18(11-5-14)31(28,29)13-20-23-24-21(25(20)3)30-12-19(27)16-6-8-17(9-7-16)22-15(2)26/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyTTYPIUHGIXFMHO-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.03
Rot. Bonds8

About N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide

N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (PubChem CID 23407141) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
PubChem CID23407141
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)CSc2nnc(CS(=O)(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H22N4O4S2/c1-14-4-10-18(11-5-14)31(28,29)13-20-23-24-21(25(20)3)30-12-19(27)16-6-8-17(9-7-16)22-15(2)26/h4-11H,12-13H2,1-3H3,(H,22,26)
InChIKeyTTYPIUHGIXFMHO-UHFFFAOYSA-N
XLogP3.03
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide with MolForge

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Related Compounds

2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 23407197
N-[4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407912
N-(3,5-dimethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407229
2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 23407112
N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407139
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
CID 23406175
N-(2-ethylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407226
1-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407069
N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407273
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 23406119
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide (CID 23407141) is N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)CSc2nnc(CS(=O)(=O)c3ccc(C)cc3)n2C)cc1.
What is the InChIKey of N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
The InChIKey is TTYPIUHGIXFMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-14-4-10-18(11-5-14)31(28,29)13-20-23-24-21(25(20)3)30-12-19(27)16-6-8-17(9-7-16)22-15(2)26/h4-11H,12-13H2,1-3H3,(H,22,26).
What are the key properties of N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide?
N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide is sourced from PubChem (CID 23407141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).