2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid

C15H19NO6S — CID 120527385

IUPAC2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H19NO6S/c17-14(18)10-22-12-5-3-4-11(8-12)9-16-15(19)13-6-1-2-7-23(13,20)21/h3-5,8,13H,1-2,6-7,9-10H2,(H,16,19)(H,17,18)
InChIKeyDZUSAQLPZGZVQT-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.73
Rot. Bonds6

About 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid

2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid (PubChem CID 120527385) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
PubChem CID120527385
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C15H19NO6S/c17-14(18)10-22-12-5-3-4-11(8-12)9-16-15(19)13-6-1-2-7-23(13,20)21/h3-5,8,13H,1-2,6-7,9-10H2,(H,16,19)(H,17,18)
InChIKeyDZUSAQLPZGZVQT-UHFFFAOYSA-N
XLogP0.73
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-ethoxyphenyl)methyl]-1,1-dioxothiane-2-carboxamide
CID 75455420
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
CID 120523535
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
2-[3-[[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]methyl]phenoxy]acetic acid
CID 119246566
2-[3-[[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246596
2-[3-[(spiro[2.2]pentane-2-carbonylamino)methyl]phenoxy]acetic acid
CID 122107946
2-[3-[[[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]phenoxy]acetic acid
CID 119246569
2-[3-[[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150216
2-[3-[[[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]methyl]phenoxy]acetic acid
CID 125150215
2-[3-[[(1-ethylsulfonylpiperidine-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246551
N-[[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]methyl]cycloheptanecarboxamide
CID 86777165
2-[3-[[2-[(2-cyclohexylacetyl)amino]propanoylamino]methyl]phenoxy]acetic acid
CID 119246413

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid (CID 120527385) is 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CNC(=O)C2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is DZUSAQLPZGZVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c17-14(18)10-22-12-5-3-4-11(8-12)9-16-15(19)13-6-1-2-7-23(13,20)21/h3-5,8,13H,1-2,6-7,9-10H2,(H,16,19)(H,17,18).
What are the key properties of 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid?
2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 341.39 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 120527385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).