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

C21H21ClN4O3S2 — CID 55360805

IUPAC3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CCC)s2)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-3-6-19-24-25-21(30-19)23-20(27)15-7-5-8-18(14-15)31(28,29)26(13-4-2)17-11-9-16(22)10-12-17/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,25,27)
InChIKeyFZSFHVXJEMBAND-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.78
Rot. Bonds9

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

3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 55360805) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID55360805
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CCC)s2)c1
InChIInChI=1S/C21H21ClN4O3S2/c1-3-6-19-24-25-21(30-19)23-20(27)15-7-5-8-18(14-15)31(28,29)26(13-4-2)17-11-9-16(22)10-12-17/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,25,27)
InChIKeyFZSFHVXJEMBAND-UHFFFAOYSA-N
XLogP4.78
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.78
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-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 112791289
3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 26197121
3-[ethyl(phenyl)sulfamoyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55382613
3-(methanesulfonamido)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 34111874
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
N-pentan-3-yl-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 2623054
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide (CID 55360805) is 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(CCC)s2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is FZSFHVXJEMBAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-3-6-19-24-25-21(30-19)23-20(27)15-7-5-8-18(14-15)31(28,29)26(13-4-2)17-11-9-16(22)10-12-17/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,23,25,27).
What are the key properties of 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide?
3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 477.01 g/mol, XLogP of 4.78, 9 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-propyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 55360805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).