N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C17H17N5O3S2 — CID 4136422

IUPACN-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C17H17N5O3S2/c1-22(14-7-3-2-4-8-14)27(24,25)15-9-5-6-13(10-15)20-16(23)11-26-17-18-12-19-21-17/h2-10,12H,11H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyWZONGYYMJJLQNM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.36
Rot. Bonds7

About N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 4136422) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID4136422
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC NameN-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C17H17N5O3S2/c1-22(14-7-3-2-4-8-14)27(24,25)15-9-5-6-13(10-15)20-16(23)11-26-17-18-12-19-21-17/h2-10,12H,11H2,1H3,(H,20,23)(H,18,19,21)
InChIKeyWZONGYYMJJLQNM-UHFFFAOYSA-N
XLogP2.36
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 4136422) is N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1.
What is the InChIKey of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is WZONGYYMJJLQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-22(14-7-3-2-4-8-14)27(24,25)15-9-5-6-13(10-15)20-16(23)11-26-17-18-12-19-21-17/h2-10,12H,11H2,1H3,(H,20,23)(H,18,19,21).
What are the key properties of N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 403.49 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 4136422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).