3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

C22H21ClF5N5O5S2 — CID 121303731

About 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide

3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (PubChem CID 121303731) has the molecular formula C22H21ClF5N5O5S2 and a molecular weight of 630.02 g/mol. Its IUPAC name is 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
• PubChem CID: 121303731
• Molecular Formula: C22H21ClF5N5O5S2
• Molecular Weight: 630.02 g/mol
• Exact Mass: 629.06
• IUPAC Name: 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide
• SMILES: CCC(NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CC(F)(F)C2)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C22H21ClF5N5O5S2/c1-4-13(22(26,27)28)32-40(36,37)10-5-6-11(12(23)7-10)15-14(18(34)33-8-21(24,25)9-33)29-17(39-15)16-30-31-19(38-16)20(2,3)35/h5-7,13,32,35H,4,8-9H2,1-3H3
• InChIKey: AMYGXJLVQJHJBA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.02
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The IUPAC name of 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide (CID 121303731) is 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The canonical SMILES for 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CC(F)(F)C2)c(Cl)c1)C(F)(F)F.

What is the InChIKey of 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

The InChIKey is AMYGXJLVQJHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF5N5O5S2/c1-4-13(22(26,27)28)32-40(36,37)10-5-6-11(12(23)7-10)15-14(18(34)33-8-21(24,25)9-33)29-17(39-15)16-30-31-19(38-16)20(2,3)35/h5-7,13,32,35H,4,8-9H2,1-3H3.

What are the key properties of 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide?

3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide has a molecular weight of 630.02 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[4-(3,3-difluoroazetidine-1-carbonyl)-2-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-5-yl]-N-(1,1,1-trifluorobutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 121303731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).