methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate

C14H19NO6S2 — CID 21006025

IUPACmethyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO6S2/c1-10-3-5-11(6-4-10)23(19,20)13-9-22(17,18)8-12(13)15-7-14(16)21-2/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyIBNSXXWGWRQPQU-STQMWFEESA-N
MW361.44 g/mol
LogP-0.30
Rot. Bonds5

About methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate

methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate (PubChem CID 21006025) has the molecular formula C14H19NO6S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
PubChem CID21006025
Molecular FormulaC14H19NO6S2
Molecular Weight361.44 g/mol
Exact Mass361.07
IUPAC Namemethyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H19NO6S2/c1-10-3-5-11(6-4-10)23(19,20)13-9-22(17,18)8-12(13)15-7-14(16)21-2/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyIBNSXXWGWRQPQU-STQMWFEESA-N
XLogP-0.30
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate (CID 21006025) is methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate is COC(=O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
The InChIKey is IBNSXXWGWRQPQU-STQMWFEESA-N. The full InChI is InChI=1S/C14H19NO6S2/c1-10-3-5-11(6-4-10)23(19,20)13-9-22(17,18)8-12(13)15-7-14(16)21-2/h3-6,12-13,15H,7-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate?
methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate has a molecular weight of 361.44 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate is sourced from PubChem (CID 21006025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).