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

C17H21ClN4O4S2 — CID 100599159

IUPAC4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O4S2/c18-13-8-6-12(7-9-13)15(23)20-16-21-22-17(27-16)28(24,25)19-10-3-11-26-14-4-1-2-5-14/h6-9,14,19H,1-5,10-11H2,(H,20,21,23)
InChIKeyALDPUCPQZMHYEB-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.07
Rot. Bonds9

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

4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100599159) has the molecular formula C17H21ClN4O4S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100599159
Molecular FormulaC17H21ClN4O4S2
Molecular Weight444.97 g/mol
Exact Mass444.07
IUPAC Name4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4O4S2/c18-13-8-6-12(7-9-13)15(23)20-16-21-22-17(27-16)28(24,25)19-10-3-11-26-14-4-1-2-5-14/h6-9,14,19H,1-5,10-11H2,(H,20,21,23)
InChIKeyALDPUCPQZMHYEB-UHFFFAOYSA-N
XLogP3.07
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-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
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
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
4-chloro-N-[5-[3-(3-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760021
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100748234
N-[5-(2-bicyclo[2.2.1]heptanylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 133160635
4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100599159) is 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCC2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ALDPUCPQZMHYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S2/c18-13-8-6-12(7-9-13)15(23)20-16-21-22-17(27-16)28(24,25)19-10-3-11-26-14-4-1-2-5-14/h6-9,14,19H,1-5,10-11H2,(H,20,21,23).
What are the key properties of 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 444.97 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(3-cyclopentyloxypropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100599159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).