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

C14H21NO5S2 — CID 20897806

IUPAC(3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO5S2/c1-11-3-5-12(6-4-11)22(18,19)14-10-21(16,17)9-13(14)15-7-8-20-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyQYMFJDLCOSNXOE-KBPBESRZSA-N
MW347.46 g/mol
LogP0.17
Rot. Bonds6

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

(3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897806) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897806
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name(3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO5S2/c1-11-3-5-12(6-4-11)22(18,19)14-10-21(16,17)9-13(14)15-7-8-20-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeyQYMFJDLCOSNXOE-KBPBESRZSA-N
XLogP0.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.17
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)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897806) is (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is QYMFJDLCOSNXOE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-11-3-5-12(6-4-11)22(18,19)14-10-21(16,17)9-13(14)15-7-8-20-2/h3-6,13-15H,7-10H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 347.46 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).