(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C13H16FNO4S2 — CID 20897857

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h2-6,12-13,15H,1,7-9H2/t12-,13-/m0/s1
InChIKeyKETUTTCGRWMLNB-STQMWFEESA-N
MW333.41 g/mol
LogP0.54
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 20897857) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID20897857
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H16FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h2-6,12-13,15H,1,7-9H2/t12-,13-/m0/s1
InChIKeyKETUTTCGRWMLNB-STQMWFEESA-N
XLogP0.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
N-(2-phenylsulfonylethyl)-2-propanamine
CID 13655034
N-[2-(benzenesulfonyl)ethyl]propan-1-amine
CID 57300593
3-(Phenylsulfonyl)pyrrolidine hydrochloride
CID 44118718
N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-propylbenzenesulfonamide
CID 18083639
N-[2-(benzenesulfonyl)ethyl]-2-methylpropan-2-amine
CID 60641218
N-(1,1-dioxothiolan-3-yl)phenylthiocarboxamide
CID 3091627
1-Hydroxy-3-[(phenylsulfonyl)amino]thiolan-1-one
CID 2906106
4-(4-Fluorobenzenesulfonyl)piperidine
CID 11032089
n-(1,1-Dioxidotetrahydrothiophen-3-yl)-4-fluorobenzenesulfonamide
CID 2810892
N-butyl(p-fluorophenylsulfonyl)[(S)-1,1-dioxo-1lambda-tetrahydro-3H-thien-3-yl]amine
CID 7260324
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylbenzenesulfonamide
CID 18573649

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 20897857) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN[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-prop-2-enylthiolan-3-amine?
The InChIKey is KETUTTCGRWMLNB-STQMWFEESA-N. The full InChI is InChI=1S/C13H16FNO4S2/c1-2-7-15-12-8-20(16,17)9-13(12)21(18,19)11-5-3-10(14)4-6-11/h2-6,12-13,15H,1,7-9H2/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 333.41 g/mol, XLogP of 0.54, 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-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 20897857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).