N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H20N4O5S3 — CID 133187262

IUPACN-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCC(NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N4O5S3/c1-3-16(13-9-11-15(12-10-13)30(2,25)26)23-31(27,28)19-22-21-18(29-19)20-17(24)14-7-5-4-6-8-14/h4-12,16,23H,3H2,1-2H3,(H,20,21,24)
InChIKeyYHYWBIOXAYCMMZ-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.62
Rot. Bonds8

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

N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 133187262) has the molecular formula C19H20N4O5S3 and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID133187262
Molecular FormulaC19H20N4O5S3
Molecular Weight480.59 g/mol
Exact Mass480.06
IUPAC NameN-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCC(NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20N4O5S3/c1-3-16(13-9-11-15(12-10-13)30(2,25)26)23-31(27,28)19-22-21-18(29-19)20-17(24)14-7-5-4-6-8-14/h4-12,16,23H,3H2,1-2H3,(H,20,21,24)
InChIKeyYHYWBIOXAYCMMZ-UHFFFAOYSA-N
XLogP2.62
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-N-[5-[[(1R)-1-phenylpropyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100648432
2,2-dimethyl-N-[5-(1-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133235445
N-[5-[1-(4-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133251761
4-chloro-N-[5-[1-(2-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133210239
2-methyl-N-[5-[1-(4-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133163056
N-[5-[1-(4-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133201763
2-chloro-N-[5-[[(1S)-1-(3,4-dimethylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100528143
2,2-dimethyl-N-[5-[[(1S)-1-(4-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100509135
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[[(1R)-1-(2-methylphenyl)propyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100514128
2-methyl-N-[5-[[(1S)-3-methyl-1-phenylbutyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100536199

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 133187262) is N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is CCC(NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YHYWBIOXAYCMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S3/c1-3-16(13-9-11-15(12-10-13)30(2,25)26)23-31(27,28)19-22-21-18(29-19)20-17(24)14-7-5-4-6-8-14/h4-12,16,23H,3H2,1-2H3,(H,20,21,24).
What are the key properties of N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(4-methylsulfonylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 133187262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).