methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate

C13H16ClNO4S — CID 63921869

IUPACmethyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-12(16)13(6-3-7-20(17,18)9-13)15-11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3
InChIKeyPVDLAUQCJXCLNH-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate

methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate (PubChem CID 63921869) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
PubChem CID63921869
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-12(16)13(6-3-7-20(17,18)9-13)15-11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3
InChIKeyPVDLAUQCJXCLNH-UHFFFAOYSA-N
XLogP1.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
3-(3-chloroanilino)piperidine-3-carboxamide
CID 79308455
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
methyl (2R)-1'-(3-chloroanilino)-5,6-dihydroxy-2-(3-hydroxy-2-methylpropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164582798
methyl N-(3-chlorophenyl)carbamate
CID 16529
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate?
The IUPAC name of methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate (CID 63921869) is methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate.
What is the SMILES notation for methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate?
The canonical SMILES for methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCCS(=O)(=O)C1.
What is the InChIKey of methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate?
The InChIKey is PVDLAUQCJXCLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-12(16)13(6-3-7-20(17,18)9-13)15-11-5-2-4-10(14)8-11/h2,4-5,8,15H,3,6-7,9H2,1H3.
What are the key properties of methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate?
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate is sourced from PubChem (CID 63921869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).