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

C19H19ClN4O3S2 — CID 100760021

IUPAC4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-13-4-2-5-14(12-13)6-3-11-21-29(26,27)19-24-23-18(28-19)22-17(25)15-7-9-16(20)10-8-15/h2,4-5,7-10,12,21H,3,6,11H2,1H3,(H,22,23,25)
InChIKeyMAKWNDBVDRKSKU-UHFFFAOYSA-N
MW450.97 g/mol
LogP3.66
Rot. Bonds8

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

4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100760021) has the molecular formula C19H19ClN4O3S2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100760021
Molecular FormulaC19H19ClN4O3S2
Molecular Weight450.97 g/mol
Exact Mass450.06
IUPAC Name4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1
InChIInChI=1S/C19H19ClN4O3S2/c1-13-4-2-5-14(12-13)6-3-11-21-29(26,27)19-24-23-18(28-19)22-17(25)15-7-9-16(20)10-8-15/h2,4-5,7-10,12,21H,3,6,11H2,1H3,(H,22,23,25)
InChIKeyMAKWNDBVDRKSKU-UHFFFAOYSA-N
XLogP3.66
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
4-chloro-N-[5-[methyl-(3-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518053
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100599159
4-methyl-N-[5-[3-(N-methylanilino)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100730574
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
4-chloro-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 977301

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100760021) is 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1.
What is the InChIKey of 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is MAKWNDBVDRKSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S2/c1-13-4-2-5-14(12-13)6-3-11-21-29(26,27)19-24-23-18(28-19)22-17(25)15-7-9-16(20)10-8-15/h2,4-5,7-10,12,21H,3,6,11H2,1H3,(H,22,23,25).
What are the key properties of 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 450.97 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100760021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).