(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine

C17H19FN2O4S2 — CID 20897983

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)ccc1F
InChIInChI=1S/C17H19FN2O4S2/c1-12-8-14(5-6-15(12)18)26(23,24)17-11-25(21,22)10-16(17)20-9-13-4-2-3-7-19-13/h2-8,16-17,20H,9-11H2,1H3/t16-,17-/m0/s1
InChIKeyUVWQPPXGULKQOH-IRXDYDNUSA-N
MW398.48 g/mol
LogP1.26
Rot. Bonds5

About (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (PubChem CID 20897983) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
PubChem CID20897983
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)ccc1F
InChIInChI=1S/C17H19FN2O4S2/c1-12-8-14(5-6-15(12)18)26(23,24)17-11-25(21,22)10-16(17)20-9-13-4-2-3-7-19-13/h2-8,16-17,20H,9-11H2,1H3/t16-,17-/m0/s1
InChIKeyUVWQPPXGULKQOH-IRXDYDNUSA-N
XLogP1.26
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (CID 20897983) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)ccc1F.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The InChIKey is UVWQPPXGULKQOH-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-12-8-14(5-6-15(12)18)26(23,24)17-11-25(21,22)10-16(17)20-9-13-4-2-3-7-19-13/h2-8,16-17,20H,9-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine has a molecular weight of 398.48 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 20897983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).