(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine

C17H19FN2O4S2 — CID 39774953

IUPAC(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)c1
InChIInChI=1S/C17H19FN2O4S2/c1-12-5-6-14(18)16(8-12)26(23,24)17-11-25(21,22)10-15(17)20-9-13-4-2-3-7-19-13/h2-8,15,17,20H,9-11H2,1H3/t15-,17-/m0/s1
InChIKeyUIVHTBQWEUHKQP-RDJZCZTQSA-N
MW398.48 g/mol
LogP1.26
Rot. Bonds5

About (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (PubChem CID 39774953) has the molecular formula C17H19FN2O4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
PubChem CID39774953
Molecular FormulaC17H19FN2O4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)c1
InChIInChI=1S/C17H19FN2O4S2/c1-12-5-6-14(18)16(8-12)26(23,24)17-11-25(21,22)10-15(17)20-9-13-4-2-3-7-19-13/h2-8,15,17,20H,9-11H2,1H3/t15-,17-/m0/s1
InChIKeyUIVHTBQWEUHKQP-RDJZCZTQSA-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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Related Compounds

(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 51834852
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 39774896
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458
(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39774962
(3R,4S)-4-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 124655115
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006490
(3R,4S)-3-(2-fluoro-5-methylphenyl)sulfonyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 39774996
5-chloro-2-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 110759353
(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775431
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-pentylthiolan-3-amine
CID 20898018
(3S,4R)-4-(4-fluoro-2-methylphenyl)sulfonyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21006497

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (CID 39774953) is (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is Cc1ccc(F)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCc2ccccn2)c1.
What is the InChIKey of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The InChIKey is UIVHTBQWEUHKQP-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H19FN2O4S2/c1-12-5-6-14(18)16(8-12)26(23,24)17-11-25(21,22)10-15(17)20-9-13-4-2-3-7-19-13/h2-8,15,17,20H,9-11H2,1H3/t15-,17-/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(2-fluoro-5-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-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 39774953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).