methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate

C13H11ClN2O3S — CID 168792392

IUPACmethyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O3S/c1-19-13(17)9-2-5-11(6-3-9)20(15,18)12-7-4-10(14)8-16-12/h2-8,15H,1H3
InChIKeyXITGZMVETLBCMV-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.99
Rot. Bonds3

About methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate

methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate (PubChem CID 168792392) has the molecular formula C13H11ClN2O3S and a molecular weight of 310.76 g/mol. Its IUPAC name is methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
PubChem CID168792392
Molecular FormulaC13H11ClN2O3S
Molecular Weight310.76 g/mol
Exact Mass310.02
IUPAC Namemethyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O3S/c1-19-13(17)9-2-5-11(6-3-9)20(15,18)12-7-4-10(14)8-16-12/h2-8,15H,1H3
InChIKeyXITGZMVETLBCMV-UHFFFAOYSA-N
XLogP2.99
TPSA80.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(2S)-3-fluorobutan-2-yl]sulfonimidoyl]benzoate
CID 174109300
methyl 5-chloropyridine-2-carboxylate
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methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
4-chloro-N-[(5-chloro-2-pyridinyl)sulfonyl]-3-methoxybenzamide
CID 146123111
methyl 4-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]benzoate
CID 60749436
methyl 1-[(5-chloro-2-pyridinyl)sulfonyl]cyclopropane-1-carboxylate
CID 168998488
methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate
CID 168792354
methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 4-[[amino-(4-chlorophenyl)-oxo-λ6-sulfanylidene]methylamino]benzoate
CID 143442897
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate (CID 168792392) is methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate is [H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1ccc(Cl)cn1.
What is the InChIKey of methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate?
The InChIKey is XITGZMVETLBCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3S/c1-19-13(17)9-2-5-11(6-3-9)20(15,18)12-7-4-10(14)8-16-12/h2-8,15H,1H3.
What are the key properties of methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate?
methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate has a molecular weight of 310.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate is sourced from PubChem (CID 168792392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).