methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate

C14H16ClNO5S — CID 110861821

IUPACmethyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H16ClNO5S/c1-21-14(18)10-2-3-11(15)12(8-10)16-13(17)9-4-6-22(19,20)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyIEHXXWSBUOGOKQ-UHFFFAOYSA-N
MW345.80 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate

methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate (PubChem CID 110861821) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
PubChem CID110861821
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Namemethyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C14H16ClNO5S/c1-21-14(18)10-2-3-11(15)12(8-10)16-13(17)9-4-6-22(19,20)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyIEHXXWSBUOGOKQ-UHFFFAOYSA-N
XLogP1.89
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
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methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
CID 28807387
tert-butyl 4-[(2-chloro-5-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110424428
methyl 4-chloro-3-[[1-(propan-2-ylcarbamoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008037
methyl 4-chloro-3-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]benzoate
CID 113008032
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-chloro-3-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]benzoate
CID 86851547
methyl 4-chloro-3-[[2-(4-methoxyphenyl)cyclopropanecarbonyl]amino]benzoate
CID 84569184
N-(2-chloro-5-methylphenyl)cyclopropanecarboxamide
CID 70795609

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate (CID 110861821) is methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate?
The InChIKey is IEHXXWSBUOGOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-21-14(18)10-2-3-11(15)12(8-10)16-13(17)9-4-6-22(19,20)7-5-9/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate has a molecular weight of 345.80 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate is sourced from PubChem (CID 110861821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).