N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H18N4O3S2 — CID 133251761

IUPACN-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S2/c1-12-8-10-14(11-9-12)13(2)22-27(24,25)18-21-20-17(26-18)19-16(23)15-6-4-3-5-7-15/h3-11,13,22H,1-2H3,(H,19,20,23)
InChIKeyFXDVIKAIYHCZSH-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.14
Rot. Bonds6

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

N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133251761) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133251761
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1
InChIInChI=1S/C18H18N4O3S2/c1-12-8-10-14(11-9-12)13(2)22-27(24,25)18-21-20-17(26-18)19-16(23)15-6-4-3-5-7-15/h3-11,13,22H,1-2H3,(H,19,20,23)
InChIKeyFXDVIKAIYHCZSH-UHFFFAOYSA-N
XLogP3.14
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
2-chloro-N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133202722
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133264494
4-chloro-N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133161607
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[(1S)-1-(3,4-dimethylphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100669516
N-[5-[2-(4-methylphenyl)sulfanylethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100725395
N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187262

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133251761) is N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1.
What is the InChIKey of N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is FXDVIKAIYHCZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-12-8-10-14(11-9-12)13(2)22-27(24,25)18-21-20-17(26-18)19-16(23)15-6-4-3-5-7-15/h3-11,13,22H,1-2H3,(H,19,20,23).
What are the key properties of N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 402.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133251761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).