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

C19H19ClN4O5S2 — CID 133167570

IUPAC4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O5S2/c1-11(15-10-14(28-2)8-9-16(15)29-3)24-31(26,27)19-23-22-18(30-19)21-17(25)12-4-6-13(20)7-5-12/h4-11,24H,1-3H3,(H,21,22,25)
InChIKeyIZHFVXXBWUZQER-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.50
Rot. Bonds8

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

4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133167570) has the molecular formula C19H19ClN4O5S2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133167570
Molecular FormulaC19H19ClN4O5S2
Molecular Weight482.97 g/mol
Exact Mass482.05
IUPAC Name4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O5S2/c1-11(15-10-14(28-2)8-9-16(15)29-3)24-31(26,27)19-23-22-18(30-19)21-17(25)12-4-6-13(20)7-5-12/h4-11,24H,1-3H3,(H,21,22,25)
InChIKeyIZHFVXXBWUZQER-UHFFFAOYSA-N
XLogP3.50
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187650
4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133161607
N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133202578
4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187232
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133264494
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133265247
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133162457
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
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-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133167570) is 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(OC)c(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IZHFVXXBWUZQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O5S2/c1-11(15-10-14(28-2)8-9-16(15)29-3)24-31(26,27)19-23-22-18(30-19)21-17(25)12-4-6-13(20)7-5-12/h4-11,24H,1-3H3,(H,21,22,25).
What are the key properties of 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 482.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133167570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).