1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

C24H19ClF5NO4S2 — CID 159604597

About 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (PubChem CID 159604597) has the molecular formula C24H19ClF5NO4S2 and a molecular weight of 580.00 g/mol. Its IUPAC name is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• PubChem CID: 159604597
• Molecular Formula: C24H19ClF5NO4S2
• Molecular Weight: 580.00 g/mol
• Exact Mass: 579.04
• IUPAC Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
• SMILES: O=C(CCc1c(F)cc(Oc2cccc(C(F)(F)F)c2)cc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C24H19ClF5NO4S2/c25-22-8-9-23(36-22)37(33,34)31-10-2-5-20(31)21(32)7-6-17-18(26)12-16(13-19(17)27)35-15-4-1-3-14(11-15)24(28,29)30/h1,3-4,8-9,11-13,20H,2,5-7,10H2/t20-/m0/s1
• InChIKey: MLXNAXUSBATHQK-FQEVSTJZSA-N
• XLogP: 6.85
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.00
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one (CID 159604597) is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is O=C(CCc1c(F)cc(Oc2cccc(C(F)(F)F)c2)cc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

The InChIKey is MLXNAXUSBATHQK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19ClF5NO4S2/c25-22-8-9-23(36-22)37(33,34)31-10-2-5-20(31)21(32)7-6-17-18(26)12-16(13-19(17)27)35-15-4-1-3-14(11-15)24(28,29)30/h1,3-4,8-9,11-13,20H,2,5-7,10H2/t20-/m0/s1.

What are the key properties of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one?

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one has a molecular weight of 580.00 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2,6-difluoro-4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one is sourced from PubChem (CID 159604597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).