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

C14H21NO6S2 — CID 20897924

IUPAC(3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H21NO6S2/c1-20-8-7-15-13-9-22(16,17)10-14(13)23(18,19)12-5-3-11(21-2)4-6-12/h3-6,13-15H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeySSPOAVAACHJERZ-KBPBESRZSA-N
MW363.46 g/mol
LogP-0.13
Rot. Bonds7

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

(3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897924) has the molecular formula C14H21NO6S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897924
Molecular FormulaC14H21NO6S2
Molecular Weight363.46 g/mol
Exact Mass363.08
IUPAC Name(3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C14H21NO6S2/c1-20-8-7-15-13-9-22(16,17)10-14(13)23(18,19)12-5-3-11(21-2)4-6-12/h3-6,13-15H,7-10H2,1-2H3/t13-,14-/m0/s1
InChIKeySSPOAVAACHJERZ-KBPBESRZSA-N
XLogP-0.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897924) is (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is SSPOAVAACHJERZ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H21NO6S2/c1-20-8-7-15-13-9-22(16,17)10-14(13)23(18,19)12-5-3-11(21-2)4-6-12/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-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 363.46 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).