N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C20H22N4O4S2 — CID 100558651

IUPACN-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C)cc3C)s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-7-16(8-5-13)18(25)22-19-23-24-20(29-19)30(26,27)21-10-11-28-17-9-6-14(2)12-15(17)3/h4-9,12,21H,10-11H2,1-3H3,(H,22,23,25)
InChIKeyNYLPUFKCAZYLMU-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.07
Rot. Bonds8

About N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100558651) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100558651
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC NameN-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C)cc3C)s2)cc1
InChIInChI=1S/C20H22N4O4S2/c1-13-4-7-16(8-5-13)18(25)22-19-23-24-20(29-19)30(26,27)21-10-11-28-17-9-6-14(2)12-15(17)3/h4-9,12,21H,10-11H2,1-3H3,(H,22,23,25)
InChIKeyNYLPUFKCAZYLMU-UHFFFAOYSA-N
XLogP3.07
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543
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
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100558651) is N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCOc3ccc(C)cc3C)s2)cc1.
What is the InChIKey of N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is NYLPUFKCAZYLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-13-4-7-16(8-5-13)18(25)22-19-23-24-20(29-19)30(26,27)21-10-11-28-17-9-6-14(2)12-15(17)3/h4-9,12,21H,10-11H2,1-3H3,(H,22,23,25).
What are the key properties of N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 446.55 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100558651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).