N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide

C13H14Cl2N4O3S2 — CID 133199546

IUPACN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H14Cl2N4O3S2/c1-3-7(2)19-24(21,22)13-18-17-12(23-13)16-11(20)9-5-4-8(14)6-10(9)15/h4-7,19H,3H2,1-2H3,(H,16,17,20)
InChIKeyHQXAJYREWKMGQQ-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.17
Rot. Bonds6

About N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide

N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide (PubChem CID 133199546) has the molecular formula C13H14Cl2N4O3S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
PubChem CID133199546
Molecular FormulaC13H14Cl2N4O3S2
Molecular Weight409.32 g/mol
Exact Mass407.99
IUPAC NameN-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
SMILESCCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1
InChIInChI=1S/C13H14Cl2N4O3S2/c1-3-7(2)19-24(21,22)13-18-17-12(23-13)16-11(20)9-5-4-8(14)6-10(9)15/h4-7,19H,3H2,1-2H3,(H,16,17,20)
InChIKeyHQXAJYREWKMGQQ-UHFFFAOYSA-N
XLogP3.17
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.17
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-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 133201796
2,4-dichloro-N-[5-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100713351
2,4-dichloro-N-[5-[1-(2-methylphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133184676
2-chloro-N-[5-(pentan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133178488
2,4-dichloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100598190
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100612471
N-[5-[(4-bromophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 100579791
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
2,4-dichloro-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100538861
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
2-chloro-N-[5-(1-phenoxypropan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133235172

Frequently Asked Questions

What is the IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide (CID 133199546) is N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide is CCC(C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1.
What is the InChIKey of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide?
The InChIKey is HQXAJYREWKMGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O3S2/c1-3-7(2)19-24(21,22)13-18-17-12(23-13)16-11(20)9-5-4-8(14)6-10(9)15/h4-7,19H,3H2,1-2H3,(H,16,17,20).
What are the key properties of N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide?
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide has a molecular weight of 409.32 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 133199546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).