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

C19H23FN2O4S2 — CID 20897993

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)CCc2ccncc2)ccc1F
InChIInChI=1S/C19H23FN2O4S2/c1-14-11-16(3-4-17(14)20)28(25,26)19-13-27(23,24)12-18(19)22(2)10-7-15-5-8-21-9-6-15/h3-6,8-9,11,18-19H,7,10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyLDNVVINTBMBDTE-OALUTQOASA-N
MW426.54 g/mol
LogP1.64
Rot. Bonds6

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

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine (PubChem CID 20897993) has the molecular formula C19H23FN2O4S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
PubChem CID20897993
Molecular FormulaC19H23FN2O4S2
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)CCc2ccncc2)ccc1F
InChIInChI=1S/C19H23FN2O4S2/c1-14-11-16(3-4-17(14)20)28(25,26)19-13-27(23,24)12-18(19)22(2)10-7-15-5-8-21-9-6-15/h3-6,8-9,11,18-19H,7,10,12-13H2,1-2H3/t18-,19-/m0/s1
InChIKeyLDNVVINTBMBDTE-OALUTQOASA-N
XLogP1.64
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)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 (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine (CID 20897993) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)CCc2ccncc2)ccc1F.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
The InChIKey is LDNVVINTBMBDTE-OALUTQOASA-N. The full InChI is InChI=1S/C19H23FN2O4S2/c1-14-11-16(3-4-17(14)20)28(25,26)19-13-27(23,24)12-18(19)22(2)10-7-15-5-8-21-9-6-15/h3-6,8-9,11,18-19H,7,10,12-13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine has a molecular weight of 426.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 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-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine is sourced from PubChem (CID 20897993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).