N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H27N5O4S2 — CID 2475961

IUPACN-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-5-27(6-2)33(29,30)19-12-10-17(11-13-19)23-20(28)15-32-22-25-24-21(26(22)3)16-8-7-9-18(14-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,23,28)
InChIKeyYEHGVNALIUUVLL-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.25
Rot. Bonds10

About N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2475961) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2475961
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC NameN-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1
InChIInChI=1S/C22H27N5O4S2/c1-5-27(6-2)33(29,30)19-12-10-17(11-13-19)23-20(28)15-32-22-25-24-21(26(22)3)16-8-7-9-18(14-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,23,28)
InChIKeyYEHGVNALIUUVLL-UHFFFAOYSA-N
XLogP3.25
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2475961) is N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2C)cc1.
What is the InChIKey of N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YEHGVNALIUUVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-5-27(6-2)33(29,30)19-12-10-17(11-13-19)23-20(28)15-32-22-25-24-21(26(22)3)16-8-7-9-18(14-16)31-4/h7-14H,5-6,15H2,1-4H3,(H,23,28).
What are the key properties of N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2475961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).