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

C26H25F8NO5S2 — CID 118217847

IUPAC(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)ccc1F
InChIInChI=1S/C26H25F8NO5S2/c1-16-14-20(6-7-21(16)27)42(39,40)23(10-11-35(15-23)22(36)17-8-12-41(37,38)13-9-17)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-7,14,17H,8-13,15H2,1H3/t23-/m0/s1
InChIKeyZGKKKUYNNOOVCZ-QHCPKHFHSA-N
MW647.61 g/mol
LogP5.15
Rot. Bonds5

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

(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 118217847) has the molecular formula C26H25F8NO5S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118217847
Molecular FormulaC26H25F8NO5S2
Molecular Weight647.61 g/mol
Exact Mass647.10
IUPAC Name(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)ccc1F
InChIInChI=1S/C26H25F8NO5S2/c1-16-14-20(6-7-21(16)27)42(39,40)23(10-11-35(15-23)22(36)17-8-12-41(37,38)13-9-17)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-7,14,17H,8-13,15H2,1H3/t23-/m0/s1
InChIKeyZGKKKUYNNOOVCZ-QHCPKHFHSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)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-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217847) is (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)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-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCS(=O)(=O)CC3)C2)ccc1F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZGKKKUYNNOOVCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F8NO5S2/c1-16-14-20(6-7-21(16)27)42(39,40)23(10-11-35(15-23)22(36)17-8-12-41(37,38)13-9-17)18-2-4-19(5-3-18)24(28,25(29,30)31)26(32,33)34/h2-7,14,17H,8-13,15H2,1H3/t23-/m0/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 647.61 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118217847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).