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

C14H17NO6S — CID 120523535

IUPAC2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H17NO6S/c16-13(17)9-21-11-5-3-4-10(8-11)15-14(18)12-6-1-2-7-22(12,19)20/h3-5,8,12H,1-2,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyMAQRXRDLDPROIZ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.06
Rot. Bonds5

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

2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid (PubChem CID 120523535) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
PubChem CID120523535
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H17NO6S/c16-13(17)9-21-11-5-3-4-10(8-11)15-14(18)12-6-1-2-7-22(12,19)20/h3-5,8,12H,1-2,6-7,9H2,(H,15,18)(H,16,17)
InChIKeyMAQRXRDLDPROIZ-UHFFFAOYSA-N
XLogP1.06
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[(1,1-dioxothiane-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120527385
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
CID 120523542
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
3-[[3-[(1,1-dioxothiane-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526370
2-[3-(pyrrolidine-2-carbonylamino)phenoxy]acetic acid
CID 55243432
2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 55243430
2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
CID 120523516
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
2-[3-(cyclohexylsulfonylamino)phenoxy]acetic acid
CID 54424546
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[(2-methylpiperidine-1-carbonyl)amino]phenoxy]acetic acid
CID 61186973
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid (CID 120523535) is 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)C2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is MAQRXRDLDPROIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-13(17)9-21-11-5-3-4-10(8-11)15-14(18)12-6-1-2-7-22(12,19)20/h3-5,8,12H,1-2,6-7,9H2,(H,15,18)(H,16,17).
What are the key properties of 2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid?
2-[3-[(1,1-dioxothiane-2-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 327.36 g/mol, XLogP of 1.06, 5 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]phenoxy]acetic acid is sourced from PubChem (CID 120523535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).