3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid

C13H17NO5S — CID 63910469

IUPAC3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-19-11-5-2-4-10(8-11)14-13(12(15)16)6-3-7-20(17,18)9-13/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyJFVWPGSCCGVNEF-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.14
Rot. Bonds4

About 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid

3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid (PubChem CID 63910469) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
PubChem CID63910469
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCCS(=O)(=O)C2)c1
InChIInChI=1S/C13H17NO5S/c1-19-11-5-2-4-10(8-11)14-13(12(15)16)6-3-7-20(17,18)9-13/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16)
InChIKeyJFVWPGSCCGVNEF-UHFFFAOYSA-N
XLogP1.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic 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

methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
1-amino-N-(3-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119261882
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
CID 65045078
3-(4-methylanilino)-1,1-dioxothiolane-3-carboxylic acid
CID 63166074
1-[1-(hydroxymethyl)cyclopentyl]-3-(3-methoxyphenyl)urea
CID 62520319

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid (CID 63910469) is 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid is COc1cccc(NC2(C(=O)O)CCCS(=O)(=O)C2)c1.
What is the InChIKey of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is JFVWPGSCCGVNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-11-5-2-4-10(8-11)14-13(12(15)16)6-3-7-20(17,18)9-13/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid?
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 63910469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).