Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate

C14H19NO5S — CID 139507009

IUPACmethyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCC(C)(C)OC(=O)N=S(=O)(C)C1=CC=C(C=C1)C(=O)OC
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
MW313.37 g/mol
LogP3.00
Rot. Bonds5

About Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate

Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate (PubChem CID 139507009) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.

Molecular Properties

Compound NameMethyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate
PubChem CID139507009
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate
SMILESCC(C)(C)OC(=O)N=S(=O)(C)C1=CC=C(C=C1)C(=O)OC
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
XLogP3.00
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity506

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate?
The IUPAC name of Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate (CID 139507009) is methyl 4-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]benzoate.
What is the SMILES notation for Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate?
The canonical SMILES for Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate is CC(C)(C)OC(=O)N=S(=O)(C)C1=CC=C(C=C1)C(=O)OC.
What is the InChIKey of Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)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-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate?
Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate has a molecular weight of 313.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-(N-(tert-butoxycarbonyl)-S-methylsulfonimidoyl)benzoate is sourced from PubChem (CID 139507009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).