4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C20H21ClN4O4S2 — CID 133265247

IUPAC4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(OCC(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C20H21ClN4O4S2/c1-12-4-9-17(10-13(12)2)29-11-14(3)25-31(27,28)20-24-23-19(30-20)22-18(26)15-5-7-16(21)8-6-15/h4-10,14,25H,11H2,1-3H3,(H,22,23,26)
InChIKeyINOSYCCPFHVAFW-UHFFFAOYSA-N
MW481.00 g/mol
LogP3.81
Rot. Bonds8

About 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133265247) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133265247
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(OCC(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C20H21ClN4O4S2/c1-12-4-9-17(10-13(12)2)29-11-14(3)25-31(27,28)20-24-23-19(30-20)22-18(26)15-5-7-16(21)8-6-15/h4-10,14,25H,11H2,1-3H3,(H,22,23,26)
InChIKeyINOSYCCPFHVAFW-UHFFFAOYSA-N
XLogP3.81
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.81
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-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 133161502
N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565619
2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100713351
4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
2-chloro-N-[5-[[(2R)-1-(4-methylphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100625323
4-chloro-N-[5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133167570
4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133161607
2-methyl-N-[5-[1-(4-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133252006
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172
4-chloro-N-[5-[1-(3,4-diethoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187232
N-[5-[1-(2-methoxyphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162146
2-chloro-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133261981

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133265247) is 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(OCC(C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C.
What is the InChIKey of 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is INOSYCCPFHVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-12-4-9-17(10-13(12)2)29-11-14(3)25-31(27,28)20-24-23-19(30-20)22-18(26)15-5-7-16(21)8-6-15/h4-10,14,25H,11H2,1-3H3,(H,22,23,26).
What are the key properties of 4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[1-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 481.00 g/mol, XLogP of 3.81, 8 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-(3,4-dimethylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133265247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).