(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine

C18H20FNO4S2 — CID 20897886

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H20FNO4S2/c19-15-6-8-16(9-7-15)26(23,24)18-13-25(21,22)12-17(18)20-11-10-14-4-2-1-3-5-14/h1-9,17-18,20H,10-13H2/t17-,18-/m0/s1
InChIKeyTWPXFZNNWPREEA-ROUUACIJSA-N
MW397.49 g/mol
LogP1.60
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine (PubChem CID 20897886) has the molecular formula C18H20FNO4S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
PubChem CID20897886
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
SMILESO=S1(=O)C[C@H](NCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H20FNO4S2/c19-15-6-8-16(9-7-15)26(23,24)18-13-25(21,22)12-17(18)20-11-10-14-4-2-1-3-5-14/h1-9,17-18,20H,10-13H2/t17-,18-/m0/s1
InChIKeyTWPXFZNNWPREEA-ROUUACIJSA-N
XLogP1.60
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20897939
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(4-ethoxyphenyl)sulfonyl-N-[2-(4-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 20898104
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124655077
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 21005964
N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
CID 20897875
(3S,4R)-4-(benzenesulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 20897734

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine (CID 20897886) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine is O=S1(=O)C[C@H](NCCc2ccccc2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine?
The InChIKey is TWPXFZNNWPREEA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c19-15-6-8-16(9-7-15)26(23,24)18-13-25(21,22)12-17(18)20-11-10-14-4-2-1-3-5-14/h1-9,17-18,20H,10-13H2/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine has a molecular weight of 397.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine is sourced from PubChem (CID 20897886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).