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

C18H22N2O5S2 — CID 51834852

IUPAC(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccn1
InChIInChI=1S/C18H22N2O5S2/c1-13-6-7-16(25-2)17(9-13)27(23,24)18-12-26(21,22)11-15(18)20-10-14-5-3-4-8-19-14/h3-9,15,18,20H,10-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyHTGVJJQLGVTBKP-QAPCUYQASA-N
MW410.52 g/mol
LogP1.13
Rot. Bonds6

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

(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (PubChem CID 51834852) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
PubChem CID51834852
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccn1
InChIInChI=1S/C18H22N2O5S2/c1-13-6-7-16(25-2)17(9-13)27(23,24)18-12-26(21,22)11-15(18)20-10-14-5-3-4-8-19-14/h3-9,15,18,20H,10-12H2,1-2H3/t15-,18+/m1/s1
InChIKeyHTGVJJQLGVTBKP-QAPCUYQASA-N
XLogP1.13
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine (CID 51834852) is (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is COc1ccc(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccn1.
What is the InChIKey of (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
The InChIKey is HTGVJJQLGVTBKP-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-13-6-7-16(25-2)17(9-13)27(23,24)18-12-26(21,22)11-15(18)20-10-14-5-3-4-8-19-14/h3-9,15,18,20H,10-12H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine?
(3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine has a molecular weight of 410.52 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(pyridin-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 51834852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).