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

C13H18FNO4S2 — CID 20897854

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyPWKDLXXKOBIIKE-STQMWFEESA-N
MW335.42 g/mol
LogP0.76
Rot. Bonds5

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

(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (PubChem CID 20897854) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
PubChem CID20897854
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine
SMILESCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyPWKDLXXKOBIIKE-STQMWFEESA-N
XLogP0.76
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-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-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine (CID 20897854) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine is CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
The InChIKey is PWKDLXXKOBIIKE-STQMWFEESA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h3-6,12-13,15H,2,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-propylthiolan-3-amine has a molecular weight of 335.42 g/mol, XLogP of 0.76, 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-propylthiolan-3-amine is sourced from PubChem (CID 20897854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).