2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid

C14H19NO5S — CID 20993517

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1ccccc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-15(11-6-9-21(18,19)10-11)7-8-20-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyUVDZPSLRSWUPKB-UHFFFAOYSA-N
MW313.37 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid

2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid (PubChem CID 20993517) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
PubChem CID20993517
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
SMILESCN(CCOc1ccccc1C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO5S/c1-15(11-6-9-21(18,19)10-11)7-8-20-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyUVDZPSLRSWUPKB-UHFFFAOYSA-N
XLogP0.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]benzoic acid
CID 43214296
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
1-[2-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]phenyl]ethanone
CID 62547332
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974194
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid (CID 20993517) is 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid is CN(CCOc1ccccc1C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid?
The InChIKey is UVDZPSLRSWUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(11-6-9-21(18,19)10-11)7-8-20-13-5-3-2-4-12(13)14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid?
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid has a molecular weight of 313.37 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid is sourced from PubChem (CID 20993517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).