N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C17H14Cl2N4O3S2 — CID 100524820

IUPACN-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C17H14Cl2N4O3S2/c1-10-3-2-4-11(7-10)15(24)21-16-22-23-17(27-16)28(25,26)20-9-12-5-6-13(18)8-14(12)19/h2-8,20H,9H2,1H3,(H,21,22,24)
InChIKeyQXVBJWCQQIHNBL-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.88
Rot. Bonds6

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

N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 100524820) has the molecular formula C17H14Cl2N4O3S2 and a molecular weight of 457.36 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID100524820
Molecular FormulaC17H14Cl2N4O3S2
Molecular Weight457.36 g/mol
Exact Mass455.99
IUPAC NameN-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C17H14Cl2N4O3S2/c1-10-3-2-4-11(7-10)15(24)21-16-22-23-17(27-16)28(25,26)20-9-12-5-6-13(18)8-14(12)19/h2-8,20H,9H2,1H3,(H,21,22,24)
InChIKeyQXVBJWCQQIHNBL-UHFFFAOYSA-N
XLogP3.88
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.88
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-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-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

N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100568826
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100612471
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510294
3-chloro-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17012997
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
N-[(2,4-dichlorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3369728
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518053
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-butan-2-yl-2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzamide
CID 133262073

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 100524820) is N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)s2)c1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is QXVBJWCQQIHNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3S2/c1-10-3-2-4-11(7-10)15(24)21-16-22-23-17(27-16)28(25,26)20-9-12-5-6-13(18)8-14(12)19/h2-8,20H,9H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 457.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100524820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).