1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

C28H25F3N2O4S2 — CID 159446928

About 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (PubChem CID 159446928) has the molecular formula C28H25F3N2O4S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
• PubChem CID: 159446928
• Molecular Formula: C28H25F3N2O4S2
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.12
• IUPAC Name: 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
• SMILES: O=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ncsc2c1
• InChI: InChI=1S/C28H25F3N2O4S2/c29-28(30,31)21-9-6-20(7-10-21)17-37-22-4-1-3-19(15-22)8-13-26(34)25-5-2-14-33(25)39(35,36)23-11-12-24-27(16-23)38-18-32-24/h1,3-4,6-7,9-12,15-16,18,25H,2,5,8,13-14,17H2/t25-/m0/s1
• InChIKey: LSWIUGFSJZPERU-VWLOTQADSA-N
• XLogP: 6.25
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (CID 159446928) is 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is O=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ncsc2c1.

What is the InChIKey of 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?

The InChIKey is LSWIUGFSJZPERU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25F3N2O4S2/c29-28(30,31)21-9-6-20(7-10-21)17-37-22-4-1-3-19(15-22)8-13-26(34)25-5-2-14-33(25)39(35,36)23-11-12-24-27(16-23)38-18-32-24/h1,3-4,6-7,9-12,15-16,18,25H,2,5,8,13-14,17H2/t25-/m0/s1.

What are the key properties of 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?

1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one has a molecular weight of 574.65 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 159446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).