N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C18H17ClN4O3S2 — CID 100541989

IUPACN-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O3S2/c1-12-2-6-14(7-3-12)16(24)21-17-22-23-18(27-17)28(25,26)20-11-10-13-4-8-15(19)9-5-13/h2-9,20H,10-11H2,1H3,(H,21,22,24)
InChIKeyRKYCSESTKISDSX-UHFFFAOYSA-N
MW436.95 g/mol
LogP3.27
Rot. Bonds7

About N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100541989) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100541989
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC NameN-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O3S2/c1-12-2-6-14(7-3-12)16(24)21-17-22-23-18(27-17)28(25,26)20-11-10-13-4-8-15(19)9-5-13/h2-9,20H,10-11H2,1H3,(H,21,22,24)
InChIKeyRKYCSESTKISDSX-UHFFFAOYSA-N
XLogP3.27
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100541989) is N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is RKYCSESTKISDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c1-12-2-6-14(7-3-12)16(24)21-17-22-23-18(27-17)28(25,26)20-11-10-13-4-8-15(19)9-5-13/h2-9,20H,10-11H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 436.95 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).