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

C18H19N5O3S2 — CID 5226377

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H19N5O3S2/c1-22(2)28(25,26)16-10-6-7-14(11-16)20-17(24)12-27-18-21-19-13-23(18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)
InChIKeyZTVBNKPBSFCTEH-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.25
Rot. Bonds7

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

N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 5226377) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID5226377
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1
InChIInChI=1S/C18H19N5O3S2/c1-22(2)28(25,26)16-10-6-7-14(11-16)20-17(24)12-27-18-21-19-13-23(18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,20,24)
InChIKeyZTVBNKPBSFCTEH-UHFFFAOYSA-N
XLogP2.25
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 5226377) is N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2-c2ccccc2)c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ZTVBNKPBSFCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-22(2)28(25,26)16-10-6-7-14(11-16)20-17(24)12-27-18-21-19-13-23(18)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H,20,24).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 417.52 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 5226377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).