4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17ClN4O4S2 — CID 133161607

IUPAC4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O4S2/c1-11(12-5-9-15(27-2)10-6-12)23-29(25,26)18-22-21-17(28-18)20-16(24)13-3-7-14(19)8-4-13/h3-11,23H,1-2H3,(H,20,21,24)
InChIKeyGKGVXNCGCIBQEC-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.49
Rot. Bonds7

About 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133161607) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133161607
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H17ClN4O4S2/c1-11(12-5-9-15(27-2)10-6-12)23-29(25,26)18-22-21-17(28-18)20-16(24)13-3-7-14(19)8-4-13/h3-11,23H,1-2H3,(H,20,21,24)
InChIKeyGKGVXNCGCIBQEC-UHFFFAOYSA-N
XLogP3.49
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133264494
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100755260
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
4-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100687525
4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133265247
N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565619
4-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133161607) is 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GKGVXNCGCIBQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-11(12-5-9-15(27-2)10-6-12)23-29(25,26)18-22-21-17(28-18)20-16(24)13-3-7-14(19)8-4-13/h3-11,23H,1-2H3,(H,20,21,24).
What are the key properties of 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 452.95 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133161607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).