(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

C24H21F8NO5S2 — CID 118217915

IUPAC(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F8NO5S2/c25-18-5-7-19(8-6-18)40(37,38)21(10-11-33(14-21)20(34)15-9-12-39(35,36)13-15)16-1-3-17(4-2-16)22(26,23(27,28)29)24(30,31)32/h1-8,15H,9-14H2/t15?,21-/m0/s1
InChIKeyQABINSUJKJJFAK-FXMQYSIJSA-N
MW619.55 g/mol
LogP4.45
Rot. Bonds5

About (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone

(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118217915) has the molecular formula C24H21F8NO5S2 and a molecular weight of 619.55 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118217915
Molecular FormulaC24H21F8NO5S2
Molecular Weight619.55 g/mol
Exact Mass619.07
IUPAC Name(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21F8NO5S2/c25-18-5-7-19(8-6-18)40(37,38)21(10-11-33(14-21)20(34)15-9-12-39(35,36)13-15)16-1-3-17(4-2-16)22(26,23(27,28)29)24(30,31)32/h1-8,15H,9-14H2/t15?,21-/m0/s1
InChIKeyQABINSUJKJJFAK-FXMQYSIJSA-N
XLogP4.45
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217915) is (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is O=C(C1CCS(=O)(=O)C1)N1CC[C@](c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is QABINSUJKJJFAK-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H21F8NO5S2/c25-18-5-7-19(8-6-18)40(37,38)21(10-11-33(14-21)20(34)15-9-12-39(35,36)13-15)16-1-3-17(4-2-16)22(26,23(27,28)29)24(30,31)32/h1-8,15H,9-14H2/t15?,21-/m0/s1.
What are the key properties of (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
(1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 619.55 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).