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

C20H21ClN4O5S2 — CID 100520564

IUPAC4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C20H21ClN4O5S2/c1-29-16-10-5-13(12-17(16)30-2)4-3-11-22-32(27,28)20-25-24-19(31-20)23-18(26)14-6-8-15(21)9-7-14/h5-10,12,22H,3-4,11H2,1-2H3,(H,23,24,26)
InChIKeyUWKGMBOGBFLNEE-UHFFFAOYSA-N
MW497.00 g/mol
LogP3.37
Rot. Bonds10

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

4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100520564) has the molecular formula C20H21ClN4O5S2 and a molecular weight of 497.00 g/mol. Its IUPAC name is 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100520564
Molecular FormulaC20H21ClN4O5S2
Molecular Weight497.00 g/mol
Exact Mass496.06
IUPAC Name4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC
InChIInChI=1S/C20H21ClN4O5S2/c1-29-16-10-5-13(12-17(16)30-2)4-3-11-22-32(27,28)20-25-24-19(31-20)23-18(26)14-6-8-15(21)9-7-14/h5-10,12,22H,3-4,11H2,1-2H3,(H,23,24,26)
InChIKeyUWKGMBOGBFLNEE-UHFFFAOYSA-N
XLogP3.37
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100542061
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 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100520564) is 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1OC.
What is the InChIKey of 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is UWKGMBOGBFLNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S2/c1-29-16-10-5-13(12-17(16)30-2)4-3-11-22-32(27,28)20-25-24-19(31-20)23-18(26)14-6-8-15(21)9-7-14/h5-10,12,22H,3-4,11H2,1-2H3,(H,23,24,26).
What are the key properties of 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 497.00 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100520564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).