2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

C20H23N5O4S2 — CID 4840510

IUPAC2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H23N5O4S2/c1-24(17-8-4-3-5-9-17)31(27,28)18-10-6-7-16(13-18)22-19(26)14-30-20-23-21-15-25(20)11-12-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,26)
InChIKeyBJMRXDXVWVFHOO-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.48
Rot. Bonds10

About 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide

2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (PubChem CID 4840510) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
PubChem CID4840510
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C20H23N5O4S2/c1-24(17-8-4-3-5-9-17)31(27,28)18-10-6-7-16(13-18)22-19(26)14-30-20-23-21-15-25(20)11-12-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,26)
InChIKeyBJMRXDXVWVFHOO-UHFFFAOYSA-N
XLogP2.48
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide (CID 4840510) is 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is BJMRXDXVWVFHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-24(17-8-4-3-5-9-17)31(27,28)18-10-6-7-16(13-18)22-19(26)14-30-20-23-21-15-25(20)11-12-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,22,26).
What are the key properties of 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide?
2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 461.57 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).