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

C21H17ClF2N4O3S2 — CID 45137611

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

3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide (PubChem CID 45137611) has the molecular formula C21H17ClF2N4O3S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
• PubChem CID: 45137611
• Molecular Formula: C21H17ClF2N4O3S2
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.04
• IUPAC Name: 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide
• SMILES: CC(C)(C#N)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ncc(F)s3)c(Cl)c2F)cc1
• InChI: InChI=1S/C21H17ClF2N4O3S2/c1-21(2,11-25)13-5-3-12(4-6-13)9-26-19(29)14-7-8-15(17(22)18(14)24)33(30,31)28-20-27-10-16(23)32-20/h3-8,10H,9H2,1-2H3,(H,26,29)(H,27,28)
• InChIKey: OOYSOBUBJLBJTO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 111.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?

The IUPAC name of 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide (CID 45137611) is 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?

The canonical SMILES for 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide is CC(C)(C#N)c1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ncc(F)s3)c(Cl)c2F)cc1.

What is the InChIKey of 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?

The InChIKey is OOYSOBUBJLBJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3S2/c1-21(2,11-25)13-5-3-12(4-6-13)9-26-19(29)14-7-8-15(17(22)18(14)24)33(30,31)28-20-27-10-16(23)32-20/h3-8,10H,9H2,1-2H3,(H,26,29)(H,27,28).

What are the key properties of 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide?

3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide has a molecular weight of 510.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-fluoro-4-[(5-fluoro-1,3-thiazol-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 45137611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).