N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

C21H23ClN4O3S2 — CID 133264494

IUPACN-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESCC(NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23ClN4O3S2/c1-13(14-5-9-16(10-6-14)21(2,3)4)26-31(28,29)20-25-24-19(30-20)23-18(27)15-7-11-17(22)12-8-15/h5-13,26H,1-4H3,(H,23,24,27)
InChIKeyRZPJYLOUIGLXHF-UHFFFAOYSA-N
MW479.03 g/mol
LogP4.78
Rot. Bonds6

About N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 133264494) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID133264494
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC NameN-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESCC(NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H23ClN4O3S2/c1-13(14-5-9-16(10-6-14)21(2,3)4)26-31(28,29)20-25-24-19(30-20)23-18(27)15-7-11-17(22)12-8-15/h5-13,26H,1-4H3,(H,23,24,27)
InChIKeyRZPJYLOUIGLXHF-UHFFFAOYSA-N
XLogP4.78
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.78
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

4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133161607
4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187232
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
4-chloro-N-[5-[1-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239
4-tert-butyl-N-[(1S)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 40744824
4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133265247

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 133264494) is N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is CC(NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The InChIKey is RZPJYLOUIGLXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-13(14-5-9-16(10-6-14)21(2,3)4)26-31(28,29)20-25-24-19(30-20)23-18(27)15-7-11-17(22)12-8-15/h5-13,26H,1-4H3,(H,23,24,27).
What are the key properties of N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 479.03 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 133264494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).