(2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C29H27ClFN3O6S — CID 98099330

About (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98099330) has the molecular formula C29H27ClFN3O6S and a molecular weight of 600.07 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98099330
• Molecular Formula: C29H27ClFN3O6S
• Molecular Weight: 600.07 g/mol
• Exact Mass: 599.13
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C29H27ClFN3O6S/c30-23-12-4-1-8-19(23)17-33(26(35)18-34-29(37)22-11-3-6-14-25(22)41(34,38)39)27(21-10-2-5-13-24(21)31)28(36)32-16-20-9-7-15-40-20/h1-6,8,10-14,20,27H,7,9,15-18H2,(H,32,36)/t20-,27-/m1/s1
• InChIKey: FMYGGEFCHQGSDP-NFQMXDRXSA-N
• XLogP: 3.69
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.07
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98099330) is (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is FMYGGEFCHQGSDP-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H27ClFN3O6S/c30-23-12-4-1-8-19(23)17-33(26(35)18-34-29(37)22-11-3-6-14-25(22)41(34,38)39)27(21-10-2-5-13-24(21)31)28(36)32-16-20-9-7-15-40-20/h1-6,8,10-14,20,27H,7,9,15-18H2,(H,32,36)/t20-,27-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 600.07 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-2-(2-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98099330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).