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

C14H20FNO5S2 — CID 20897970

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H20FNO5S2/c1-10-7-11(3-4-12(10)15)23(19,20)14-9-22(17,18)8-13(14)16-5-6-21-2/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyBMWXVMYKZCZTHR-KBPBESRZSA-N
MW365.45 g/mol
LogP0.31
Rot. Bonds6

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

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897970) has the molecular formula C14H20FNO5S2 and a molecular weight of 365.45 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
PubChem CID20897970
Molecular FormulaC14H20FNO5S2
Molecular Weight365.45 g/mol
Exact Mass365.08
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C14H20FNO5S2/c1-10-7-11(3-4-12(10)15)23(19,20)14-9-22(17,18)8-13(14)16-5-6-21-2/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyBMWXVMYKZCZTHR-KBPBESRZSA-N
XLogP0.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 50.31
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (CID 20897970) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is COCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is BMWXVMYKZCZTHR-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20FNO5S2/c1-10-7-11(3-4-12(10)15)23(19,20)14-9-22(17,18)8-13(14)16-5-6-21-2/h3-4,7,13-14,16H,5-6,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 365.45 g/mol, XLogP of 0.31, 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-fluoro-3-methylphenyl)sulfonyl-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).