(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

C13H18FNO5S2 — CID 20897865

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO5S2/c1-20-7-6-15-12-8-21(16,17)9-13(12)22(18,19)11-4-2-10(14)3-5-11/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXTNUPHRYOMKIII-STQMWFEESA-N
MW351.42 g/mol
LogP0.00
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897865) has the molecular formula C13H18FNO5S2 and a molecular weight of 351.42 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
PubChem CID20897865
Molecular FormulaC13H18FNO5S2
Molecular Weight351.42 g/mol
Exact Mass351.06
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO5S2/c1-20-7-6-15-12-8-21(16,17)9-13(12)22(18,19)11-4-2-10(14)3-5-11/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1
InChIKeyXTNUPHRYOMKIII-STQMWFEESA-N
XLogP0.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16196693
sec-butyl{(3S,4R)-4-[(4-fluorophenyl)sulfonyl]-1,1-dioxidotetrahydro-3-thienyl}amine
CID 20897860
(3S,4R)-N-cyclopentyl-4-[(4-fluorophenyl)sulfonyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897862
(3S,4R)-N-cyclohexyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 25763159
(3R4S)-3-(Benzenesulfonyl)-4-(cyclopropylamino)-1lambda6-thiolane-11-dione
CID 20897724
(3S,4R)-N-butyl-4-(phenylsulfonyl)tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897726
sec-butyl[(3S,4R)-1,1-dioxido-4-(phenylsulfonyl)tetrahydro-3-thienyl]amine
CID 20897728
(3S,4R)-3-morpholin-4-yl-4-(phenylsulfonyl)thiolane-1,1-dione
CID 20897737
(3R4S)-3-(4-Fluorobenzenesulfonyl)-4-(propylamino)-1lambda6-thiolane-11-dione
CID 20897854
(3R4S)-3-(4-Fluorobenzenesulfonyl)-4-[(propan-2-YL)amino]-1lambda6-thiolane-11-dione
CID 20897855
(3S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfonyl]tetrahydrothiophen-3-amine 1,1-dioxide
CID 20897856
(3R4S)-3-(4-Fluorobenzenesulfonyl)-4-[(prop-2-EN-1-YL)amino]-1lambda6-thiolane-11-dione
CID 20897857

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (CID 20897865) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is COCCN[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-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XTNUPHRYOMKIII-STQMWFEESA-N. The full InChI is InChI=1S/C13H18FNO5S2/c1-20-7-6-15-12-8-21(16,17)9-13(12)22(18,19)11-4-2-10(14)3-5-11/h2-5,12-13,15H,6-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 351.42 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).