4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid

C12H15NO4S — CID 43648875

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-13(11-6-7-18(16,17)8-11)10-4-2-9(3-5-10)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyHRMPSFFYPBTZDX-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.01
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid

4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid (PubChem CID 43648875) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
PubChem CID43648875
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(C(=O)O)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO4S/c1-13(11-6-7-18(16,17)8-11)10-4-2-9(3-5-10)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15)
InChIKeyHRMPSFFYPBTZDX-UHFFFAOYSA-N
XLogP1.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193805
4-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]quinazoline-7-carboxylic acid
CID 7137840
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-3-fluorobenzamide
CID 112983863
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
CID 82777787
4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 61446292

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid (CID 43648875) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid is CN(c1ccc(C(=O)O)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid?
The InChIKey is HRMPSFFYPBTZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-13(11-6-7-18(16,17)8-11)10-4-2-9(3-5-10)12(14)15/h2-5,11H,6-8H2,1H3,(H,14,15).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid is sourced from PubChem (CID 43648875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).