2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C21H25N5O3S2 — CID 990860

IUPAC2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCN(Cc1nnc(SCC(=O)NCCc2ccccc2)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N5O3S2/c1-25(31(28,29)18-11-7-4-8-12-18)15-19-23-24-21(26(19)2)30-16-20(27)22-14-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,22,27)
InChIKeyQXEBWQCHPCFOIF-UHFFFAOYSA-N
MW459.60 g/mol
LogP2.09
Rot. Bonds10

About 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 990860) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID990860
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCN(Cc1nnc(SCC(=O)NCCc2ccccc2)n1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25N5O3S2/c1-25(31(28,29)18-11-7-4-8-12-18)15-19-23-24-21(26(19)2)30-16-20(27)22-14-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,22,27)
InChIKeyQXEBWQCHPCFOIF-UHFFFAOYSA-N
XLogP2.09
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 990860) is 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is CN(Cc1nnc(SCC(=O)NCCc2ccccc2)n1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is QXEBWQCHPCFOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-25(31(28,29)18-11-7-4-8-12-18)15-19-23-24-21(26(19)2)30-16-20(27)22-14-13-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,22,27).
What are the key properties of 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 459.60 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[benzenesulfonyl(methyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 990860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).