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

C18H18ClN5O3S2 — CID 3296635

IUPACN-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C18H18ClN5O3S2/c1-2-24(13-6-4-3-5-7-13)29(26,27)14-8-9-15(19)16(10-14)22-17(25)11-28-18-20-12-21-23-18/h3-10,12H,2,11H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyBERYALSFLCUBIK-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.40
Rot. Bonds8

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

N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3296635) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3296635
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC NameN-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1
InChIInChI=1S/C18H18ClN5O3S2/c1-2-24(13-6-4-3-5-7-13)29(26,27)14-8-9-15(19)16(10-14)22-17(25)11-28-18-20-12-21-23-18/h3-10,12H,2,11H2,1H3,(H,22,25)(H,20,21,23)
InChIKeyBERYALSFLCUBIK-UHFFFAOYSA-N
XLogP3.40
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3296635) is N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncn[nH]2)c1.
What is the InChIKey of N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is BERYALSFLCUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3S2/c1-2-24(13-6-4-3-5-7-13)29(26,27)14-8-9-15(19)16(10-14)22-17(25)11-28-18-20-12-21-23-18/h3-10,12H,2,11H2,1H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 451.96 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3296635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).