4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

C20H16Cl2N4O3S2 — CID 29363584

IUPAC4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C20H16Cl2N4O3S2/c21-15-5-2-14(18(22)11-15)10-16-12-24-20(30-16)26-19(27)13-3-6-17(7-4-13)31(28,29)25-9-1-8-23/h2-7,11-12,25H,1,9-10H2,(H,24,26,27)
InChIKeyFGFPHVJLEBHRHU-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.48
Rot. Bonds8

About 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 29363584) has the molecular formula C20H16Cl2N4O3S2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID29363584
Molecular FormulaC20H16Cl2N4O3S2
Molecular Weight495.41 g/mol
Exact Mass494.00
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc1
InChIInChI=1S/C20H16Cl2N4O3S2/c21-15-5-2-14(18(22)11-15)10-16-12-24-20(30-16)26-19(27)13-3-6-17(7-4-13)31(28,29)25-9-1-8-23/h2-7,11-12,25H,1,9-10H2,(H,24,26,27)
InChIKeyFGFPHVJLEBHRHU-UHFFFAOYSA-N
XLogP4.48
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide (CID 29363584) is 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is FGFPHVJLEBHRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O3S2/c21-15-5-2-14(18(22)11-15)10-16-12-24-20(30-16)26-19(27)13-3-6-17(7-4-13)31(28,29)25-9-1-8-23/h2-7,11-12,25H,1,9-10H2,(H,24,26,27).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 495.41 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 29363584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).