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

C18H18N4O4S2 — CID 100562606

IUPACN-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1
InChIInChI=1S/C18H18N4O4S2/c1-12-6-8-14(9-7-12)16(23)19-17-20-21-18(27-17)28(24,25)22-15-5-3-4-13(10-15)11-26-2/h3-10,22H,11H2,1-2H3,(H,19,20,23)
InChIKeyTVFPOYMFNNNLSC-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.05
Rot. Bonds7

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

N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100562606) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100562606
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1
InChIInChI=1S/C18H18N4O4S2/c1-12-6-8-14(9-7-12)16(23)19-17-20-21-18(27-17)28(24,25)22-15-5-3-4-13(10-15)11-26-2/h3-10,22H,11H2,1-2H3,(H,19,20,23)
InChIKeyTVFPOYMFNNNLSC-UHFFFAOYSA-N
XLogP3.05
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.05
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

4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100711680
ethyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfonylamino]benzoate
CID 100580938
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
3-methyl-N-[5-[(3-prop-2-enoxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100704967
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
2-chloro-N-[5-[(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100513021
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 31265126

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100562606) is N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is COCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c1.
What is the InChIKey of N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is TVFPOYMFNNNLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-12-6-8-14(9-7-12)16(23)19-17-20-21-18(27-17)28(24,25)22-15-5-3-4-13(10-15)11-26-2/h3-10,22H,11H2,1-2H3,(H,19,20,23).
What are the key properties of N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 418.50 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100562606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).