N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

C16H17ClN4O3S2 — CID 133160635

IUPACN-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NC2CC3CCC2C3)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O3S2/c17-12-5-3-10(4-6-12)14(22)18-15-19-20-16(25-15)26(23,24)21-13-8-9-1-2-11(13)7-9/h3-6,9,11,13,21H,1-2,7-8H2,(H,18,19,22)
InChIKeySFHDSIOGHLEXFN-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.91
Rot. Bonds5

About N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide

N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 133160635) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID133160635
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC NameN-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NC2CC3CCC2C3)s1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O3S2/c17-12-5-3-10(4-6-12)14(22)18-15-19-20-16(25-15)26(23,24)21-13-8-9-1-2-11(13)7-9/h3-6,9,11,13,21H,1-2,7-8H2,(H,18,19,22)
InChIKeySFHDSIOGHLEXFN-UHFFFAOYSA-N
XLogP2.91
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.91
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-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 125060441
4-chloro-N-[5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100645181
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 98084772
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133200254
4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133161934
4-chloro-N-[5-[(4-piperidin-1-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100510355
4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2,5-dichlorobenzenesulfonamide
CID 6980060
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
N-[5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133264494

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 133160635) is N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is O=C(Nc1nnc(S(=O)(=O)NC2CC3CCC2C3)s1)c1ccc(Cl)cc1.
What is the InChIKey of N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The InChIKey is SFHDSIOGHLEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c17-12-5-3-10(4-6-12)14(22)18-15-19-20-16(25-15)26(23,24)21-13-8-9-1-2-11(13)7-9/h3-6,9,11,13,21H,1-2,7-8H2,(H,18,19,22).
What are the key properties of N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 412.92 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 133160635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).