2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H20Cl2N4O3S2 — CID 100612471

IUPAC2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(CC)c(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C20H20Cl2N4O3S2/c1-3-12-5-6-13(4-2)14(9-12)11-23-31(28,29)20-26-25-19(30-20)24-18(27)16-8-7-15(21)10-17(16)22/h5-10,23H,3-4,11H2,1-2H3,(H,24,25,27)
InChIKeyBMMPWPACUKLLTQ-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.70
Rot. Bonds8

About 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100612471) has the molecular formula C20H20Cl2N4O3S2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100612471
Molecular FormulaC20H20Cl2N4O3S2
Molecular Weight499.45 g/mol
Exact Mass498.04
IUPAC Name2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCc1ccc(CC)c(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1
InChIInChI=1S/C20H20Cl2N4O3S2/c1-3-12-5-6-13(4-2)14(9-12)11-23-31(28,29)20-26-25-19(30-20)24-18(27)16-8-7-15(21)10-17(16)22/h5-10,23H,3-4,11H2,1-2H3,(H,24,25,27)
InChIKeyBMMPWPACUKLLTQ-UHFFFAOYSA-N
XLogP4.70
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.70
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'}

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Related Compounds

N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100568826
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559714
2,4-dichloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100598190
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
N-[5-[(4-bromophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 100579791
2-chloro-N-[5-[[4-(diethylamino)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100588970
2,4-dichloro-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565713
2-chloro-N-[5-(cyclohexen-1-ylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100543110
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
2,4-dichloro-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319637

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100612471) is 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCc1ccc(CC)c(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1.
What is the InChIKey of 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BMMPWPACUKLLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3S2/c1-3-12-5-6-13(4-2)14(9-12)11-23-31(28,29)20-26-25-19(30-20)24-18(27)16-8-7-15(21)10-17(16)22/h5-10,23H,3-4,11H2,1-2H3,(H,24,25,27).
What are the key properties of 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 499.45 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100612471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).