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

C18H20FNO4S2 — CID 20897875

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
SMILESCC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H20FNO4S2/c1-13(14-5-3-2-4-6-14)20-17-11-25(21,22)12-18(17)26(23,24)16-9-7-15(19)8-10-16/h2-10,13,17-18,20H,11-12H2,1H3/t13?,17-,18-/m0/s1
InChIKeyYRPOJJVXMWOENX-RHGDZWTLSA-N
MW397.49 g/mol
LogP2.12
Rot. Bonds5

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

(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine (PubChem CID 20897875) 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-(1-phenylethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
PubChem CID20897875
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine
SMILESCC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C18H20FNO4S2/c1-13(14-5-3-2-4-6-14)20-17-11-25(21,22)12-18(17)26(23,24)16-9-7-15(19)8-10-16/h2-10,13,17-18,20H,11-12H2,1H3/t13?,17-,18-/m0/s1
InChIKeyYRPOJJVXMWOENX-RHGDZWTLSA-N
XLogP2.12
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2164U90
CID 9841699
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2-[(4-methylphenyl)sulfonyl]-N-(1-phenylethyl)acetamide
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3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine (CID 20897875) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine is CC(N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine?
The InChIKey is YRPOJJVXMWOENX-RHGDZWTLSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c1-13(14-5-3-2-4-6-14)20-17-11-25(21,22)12-18(17)26(23,24)16-9-7-15(19)8-10-16/h2-10,13,17-18,20H,11-12H2,1H3/t13?,17-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-(1-phenylethyl)thiolan-3-amine has a molecular weight of 397.49 g/mol, XLogP of 2.12, 5 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-(1-phenylethyl)thiolan-3-amine is sourced from PubChem (CID 20897875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).