2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide

C21H23Cl2F3N4O4S2 — CID 121308364

About 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide

2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide (PubChem CID 121308364) has the molecular formula C21H23Cl2F3N4O4S2 and a molecular weight of 587.47 g/mol. Its IUPAC name is 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
• PubChem CID: 121308364
• Molecular Formula: C21H23Cl2F3N4O4S2
• Molecular Weight: 587.47 g/mol
• Exact Mass: 586.05
• IUPAC Name: 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
• SMILES: CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C)o3)nc2CO)c(Cl)c1Cl)C(F)(F)F
• InChI: InChI=1S/C21H23Cl2F3N4O4S2/c1-5-13(21(24,25)26)30-36(32,33)12-7-6-10(15(22)16(12)23)17-11(9-31)27-19(35-17)18-29-28-14(34-18)8-20(2,3)4/h6-7,13,30-31H,5,8-9H2,1-4H3/t13-/m0/s1
• InChIKey: XBMPFGDSBYKDHG-ZDUSSCGKSA-N
• XLogP: 5.87
• TPSA: 118.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide (CID 121308364) is 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C)o3)nc2CO)c(Cl)c1Cl)C(F)(F)F.

What is the InChIKey of 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?

The InChIKey is XBMPFGDSBYKDHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23Cl2F3N4O4S2/c1-5-13(21(24,25)26)30-36(32,33)12-7-6-10(15(22)16(12)23)17-11(9-31)27-19(35-17)18-29-28-14(34-18)8-20(2,3)4/h6-7,13,30-31H,5,8-9H2,1-4H3/t13-/m0/s1.

What are the key properties of 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?

2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide has a molecular weight of 587.47 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-4-[2-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]-4-(hydroxymethyl)-1,3-thiazol-5-yl]-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 121308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).