3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

C20H19ClN4O3S2 — CID 112791289

IUPAC3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC)s2)c1
InChIInChI=1S/C20H19ClN4O3S2/c1-3-12-25(16-10-8-15(21)9-11-16)30(27,28)17-7-5-6-14(13-17)19(26)22-20-24-23-18(4-2)29-20/h3,5-11,13H,1,4,12H2,2H3,(H,22,24,26)
InChIKeyAXPTXASVKRRSMM-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.39
Rot. Bonds8

About 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 112791289) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID112791289
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC)s2)c1
InChIInChI=1S/C20H19ClN4O3S2/c1-3-12-25(16-10-8-15(21)9-11-16)30(27,28)17-7-5-6-14(13-17)19(26)22-20-24-23-18(4-2)29-20/h3,5-11,13H,1,4,12H2,2H3,(H,22,24,26)
InChIKeyAXPTXASVKRRSMM-UHFFFAOYSA-N
XLogP4.39
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55360805
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
3-[ethyl(phenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382613
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(prop-2-ynylsulfamoyl)benzamide
CID 29410773
3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
N-(4-ethoxyphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4799866
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
N-(2,4-dimethylphenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2600003

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 112791289) is 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CC)s2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is AXPTXASVKRRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-3-12-25(16-10-8-15(21)9-11-16)30(27,28)17-7-5-6-14(13-17)19(26)22-20-24-23-18(4-2)29-20/h3,5-11,13H,1,4,12H2,2H3,(H,22,24,26).
What are the key properties of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 462.98 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 112791289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).