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

C26H25F8NO5S2 — CID 118217920

IUPAC[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
SMILESCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO5S2/c1-22(11-14-41(37,38)15-12-22)21(36)35-13-10-23(16-35,42(39,40)20-8-6-19(27)7-9-20)17-2-4-18(5-3-17)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1
InChIKeyIXTMSUQJALQDBC-QHCPKHFHSA-N
MW647.61 g/mol
LogP5.23
Rot. Bonds5

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

[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone (PubChem CID 118217920) has the molecular formula C26H25F8NO5S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
PubChem CID118217920
Molecular FormulaC26H25F8NO5S2
Molecular Weight647.61 g/mol
Exact Mass647.10
IUPAC Name[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
SMILESCC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1
InChIInChI=1S/C26H25F8NO5S2/c1-22(11-14-41(37,38)15-12-22)21(36)35-13-10-23(16-35,42(39,40)20-8-6-19(27)7-9-20)17-2-4-18(5-3-17)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1
InChIKeyIXTMSUQJALQDBC-QHCPKHFHSA-N
XLogP5.23
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone (CID 118217920) is [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone is CC1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CCS(=O)(=O)CC1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?
The InChIKey is IXTMSUQJALQDBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8NO5S2/c1-22(11-14-41(37,38)15-12-22)21(36)35-13-10-23(16-35,42(39,40)20-8-6-19(27)7-9-20)17-2-4-18(5-3-17)24(28,25(29,30)31)26(32,33)34/h2-9H,10-16H2,1H3/t23-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone?
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone has a molecular weight of 647.61 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118217920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).