methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate

C14H19NO5S — CID 139507009

IUPACmethyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(17)15-21(5,18)11-8-6-10(7-9-11)12(16)19-4/h6-9H,1-5H3
InChIKeyWMHLFDZEIQKHBA-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.87
Rot. Bonds2

About methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate

methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate (PubChem CID 139507009) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
PubChem CID139507009
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCOC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H19NO5S/c1-14(2,3)20-13(17)15-21(5,18)11-8-6-10(7-9-11)12(16)19-4/h6-9H,1-5H3
InChIKeyWMHLFDZEIQKHBA-UHFFFAOYSA-N
XLogP2.87
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]-1-benzofuran-5-carboxylate
CID 168792487
methyl 4-[S-(2-methoxypyrimidin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
CID 168792203
tert-butyl N-[[4-(butylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 11484209
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
tert-butyl N-[[3-(aminomethyl)phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140927966
tert-butyl N-[[4-[[2-amino-5-(2-cyclopropylethynyl)phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 170184542
tert-butyl N-[4-(5-fluorothiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792458
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl N-[4-(5-acetylthiophen-2-yl)-2-[[4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoyl]amino]phenyl]carbamate
CID 168792400
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206

Frequently Asked Questions

What is the IUPAC name of methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate (CID 139507009) is methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate is COC(=O)c1ccc(S(C)(=O)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
The InChIKey is WMHLFDZEIQKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,3)20-13(17)15-21(5,18)11-8-6-10(7-9-11)12(16)19-4/h6-9H,1-5H3.
What are the key properties of methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate?
methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate has a molecular weight of 313.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate is sourced from PubChem (CID 139507009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).