4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H20N4O4S2 — CID 100711680

IUPAC4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(OC(C)C)c3)s2)cc1
InChIInChI=1S/C19H20N4O4S2/c1-12(2)27-16-6-4-5-15(11-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-9-7-13(3)8-10-14/h4-12,23H,1-3H3,(H,20,21,24)
InChIKeyBSXRLURHPPXSBB-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.69
Rot. Bonds7

About 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100711680) has the molecular formula C19H20N4O4S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100711680
Molecular FormulaC19H20N4O4S2
Molecular Weight432.53 g/mol
Exact Mass432.09
IUPAC Name4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(OC(C)C)c3)s2)cc1
InChIInChI=1S/C19H20N4O4S2/c1-12(2)27-16-6-4-5-15(11-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-9-7-13(3)8-10-14/h4-12,23H,1-3H3,(H,20,21,24)
InChIKeyBSXRLURHPPXSBB-UHFFFAOYSA-N
XLogP3.69
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.69
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-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100562606
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100704967
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
4-methyl-N-[5-[1-(2-methylphenoxy)propan-2-ylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133199512
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126
N-[5-[[4-(1-adamantyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100563723

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100711680) is 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cccc(OC(C)C)c3)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is BSXRLURHPPXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S2/c1-12(2)27-16-6-4-5-15(11-16)23-29(25,26)19-22-21-18(28-19)20-17(24)14-9-7-13(3)8-10-14/h4-12,23H,1-3H3,(H,20,21,24).
What are the key properties of 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 432.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100711680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).