carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide

C32H32FN5O7S2 — CID 158664245

About carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide

carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide (PubChem CID 158664245) has the molecular formula C32H32FN5O7S2 and a molecular weight of 681.77 g/mol. Its IUPAC name is carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide.

Molecular Properties

• Compound Name: carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
• PubChem CID: 158664245
• Molecular Formula: C32H32FN5O7S2
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.17
• IUPAC Name: carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
• SMILES: CC[C@H](CC(=O)[C@H](Cc1ccc(OCCF)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1)c1ccccc1.O=C=O
• InChI: InChI=1S/C31H32FN5O5S2.CO2/c1-2-22(23-6-4-3-5-7-23)17-29(38)28(16-21-8-10-25(11-9-21)41-15-14-32)37-19-24(35-36-37)20-42-26-12-13-27-30(18-26)43-31(34-27)44(33,39)40;2-1-3/h3-13,18-19,22,28H,2,14-17,20H2,1H3,(H2,33,39,40);/t22-,28+;/m1./s1
• InChIKey: IDDOLADMSIJKGB-HCUDLGEDSA-N
• XLogP: 4.82
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?

The IUPAC name of carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide (CID 158664245) is carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide.

What is the SMILES notation for carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?

The canonical SMILES for carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide is CC[C@H](CC(=O)[C@H](Cc1ccc(OCCF)cc1)n1cc(COc2ccc3nc(S(N)(=O)=O)sc3c2)nn1)c1ccccc1.O=C=O.

What is the InChIKey of carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?

The InChIKey is IDDOLADMSIJKGB-HCUDLGEDSA-N. The full InChI is InChI=1S/C31H32FN5O5S2.CO2/c1-2-22(23-6-4-3-5-7-23)17-29(38)28(16-21-8-10-25(11-9-21)41-15-14-32)37-19-24(35-36-37)20-42-26-12-13-27-30(18-26)43-31(34-27)44(33,39)40;2-1-3/h3-13,18-19,22,28H,2,14-17,20H2,1H3,(H2,33,39,40);/t22-,28+;/m1./s1.

What are the key properties of carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide?

carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide has a molecular weight of 681.77 g/mol, XLogP of 4.82, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide is sourced from PubChem (CID 158664245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).