4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide

C21H18ClFN4O3S2 — CID 45137612

IUPAC4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
SMILESCC(C)(C#N)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)cc1
InChIInChI=1S/C21H18ClFN4O3S2/c1-21(2,12-24)14-5-3-13(4-6-14)10-25-19(28)16-8-7-15(9-17(16)23)32(29,30)27-20-26-11-18(22)31-20/h3-9,11H,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyIMWAHSASRCUWQO-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.47
Rot. Bonds7

About 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide

4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide (PubChem CID 45137612) has the molecular formula C21H18ClFN4O3S2 and a molecular weight of 492.99 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
PubChem CID45137612
Molecular FormulaC21H18ClFN4O3S2
Molecular Weight492.99 g/mol
Exact Mass492.05
IUPAC Name4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide
SMILESCC(C)(C#N)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)cc1
InChIInChI=1S/C21H18ClFN4O3S2/c1-21(2,12-24)14-5-3-13(4-6-14)10-25-19(28)16-8-7-15(9-17(16)23)32(29,30)27-20-26-11-18(22)31-20/h3-9,11H,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyIMWAHSASRCUWQO-UHFFFAOYSA-N
XLogP4.47
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide (CID 45137612) is 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide is CC(C)(C#N)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ncc(Cl)s3)cc2F)cc1.
What is the InChIKey of 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide?
The InChIKey is IMWAHSASRCUWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S2/c1-21(2,12-24)14-5-3-13(4-6-14)10-25-19(28)16-8-7-15(9-17(16)23)32(29,30)27-20-26-11-18(22)31-20/h3-9,11H,10H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide?
4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide has a molecular weight of 492.99 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-thiazol-2-yl)sulfamoyl]-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 45137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).