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

C28H30F8N2O5S2 — CID 118217940

IUPAC[4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)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
InChIInChI=1S/C28H30F8N2O5S2/c1-37(2)17-24(12-15-44(40,41)16-13-24)23(39)38-14-11-25(18-38,45(42,43)22-9-7-21(29)8-10-22)19-3-5-20(6-4-19)26(30,27(31,32)33)28(34,35)36/h3-10H,11-18H2,1-2H3/t25-/m0/s1
InChIKeyPMHXAHBIWLORNQ-VWLOTQADSA-N
MW690.68 g/mol
LogP4.77
Rot. Bonds7

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

[4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 118217940) has the molecular formula C28H30F8N2O5S2 and a molecular weight of 690.68 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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[4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID118217940
Molecular FormulaC28H30F8N2O5S2
Molecular Weight690.68 g/mol
Exact Mass690.15
IUPAC Name[4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
SMILESCN(C)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
InChIInChI=1S/C28H30F8N2O5S2/c1-37(2)17-24(12-15-44(40,41)16-13-24)23(39)38-14-11-25(18-38,45(42,43)22-9-7-21(29)8-10-22)19-3-5-20(6-4-19)26(30,27(31,32)33)28(34,35)36/h3-10H,11-18H2,1-2H3/t25-/m0/s1
InChIKeyPMHXAHBIWLORNQ-VWLOTQADSA-N
XLogP4.77
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.68
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid
CID 118208007
methyl N-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamate
CID 118217939
N-ethyl-4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothiane-4-carboxamide
CID 123730687
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589
4-(fluoromethyl)-4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 118217872
N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 123803073
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
CID 118217599
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-N-methylthiane-4-carboxamide
CID 118209369
(2,2-dioxo-2λ6-thia-7-azabicyclo[3.3.1]nonan-5-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 144882546
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 123176059

Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 [4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone (CID 118217940) is [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 [4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone is CN(C)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 [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 PMHXAHBIWLORNQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30F8N2O5S2/c1-37(2)17-24(12-15-44(40,41)16-13-24)23(39)38-14-11-25(18-38,45(42,43)22-9-7-21(29)8-10-22)19-3-5-20(6-4-19)26(30,27(31,32)33)28(34,35)36/h3-10H,11-18H2,1-2H3/t25-/m0/s1.
What are the key properties of [4-[(dimethylamino)methyl]-1,1-dioxothian-4-yl]-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone?
[4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 690.68 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]-1,1-dioxothian-4-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 118217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).