5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide

C18H18N4O4S3 — CID 100551610

IUPAC5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC
InChIInChI=1S/C18H18N4O4S3/c1-19-16(23)14-10-13(8-9-15(14)26-2)29(24,25)22-17-20-21-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyOEPRVCYHAONZRL-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.00
Rot. Bonds8

About 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide

5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide (PubChem CID 100551610) has the molecular formula C18H18N4O4S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
PubChem CID100551610
Molecular FormulaC18H18N4O4S3
Molecular Weight450.57 g/mol
Exact Mass450.05
IUPAC Name5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC
InChIInChI=1S/C18H18N4O4S3/c1-19-16(23)14-10-13(8-9-15(14)26-2)29(24,25)22-17-20-21-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyOEPRVCYHAONZRL-UHFFFAOYSA-N
XLogP3.00
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
CID 100724890
N-ethyl-2-methoxy-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]benzamide
CID 100668497
5-(benzylsulfamoyl)-2-methoxy-N-methylbenzamide
CID 6471587
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16593022
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100734285
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
2-methoxy-N-methyl-5-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 53282747
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5-dichlorobenzenesulfonamide
CID 100557354
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440

Frequently Asked Questions

What is the IUPAC name of 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide (CID 100551610) is 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide is CNC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1OC.
What is the InChIKey of 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide?
The InChIKey is OEPRVCYHAONZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S3/c1-19-16(23)14-10-13(8-9-15(14)26-2)29(24,25)22-17-20-21-18(28-17)27-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide?
5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide has a molecular weight of 450.57 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 100551610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).