ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate

C17H24N2O7S — CID 70796672

IUPACethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)OCCOC(=O)NCCCS(C)=O)c1
InChIInChI=1S/C17H24N2O7S/c1-3-24-15(20)13-6-4-7-14(12-13)19-17(22)26-10-9-25-16(21)18-8-5-11-27(2)23/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYQMFAFZYGUWXBY-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.91
Rot. Bonds10

About ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate

ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate (PubChem CID 70796672) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate
PubChem CID70796672
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Nameethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)OCCOC(=O)NCCCS(C)=O)c1
InChIInChI=1S/C17H24N2O7S/c1-3-24-15(20)13-6-4-7-14(12-13)19-17(22)26-10-9-25-16(21)18-8-5-11-27(2)23/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyYQMFAFZYGUWXBY-UHFFFAOYSA-N
XLogP1.91
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 700589
propyl 3-(butoxycarbonylamino)benzoate
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ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
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ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
ethyl 3-(2-bromoethylcarbamoylamino)benzoate
CID 11324499
methyl 3-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 112999894
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate?
The IUPAC name of ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate (CID 70796672) is ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate is CCOC(=O)c1cccc(NC(=O)OCCOC(=O)NCCCS(C)=O)c1.
What is the InChIKey of ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate?
The InChIKey is YQMFAFZYGUWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-3-24-15(20)13-6-4-7-14(12-13)19-17(22)26-10-9-25-16(21)18-8-5-11-27(2)23/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate?
ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate has a molecular weight of 400.45 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-methylsulfinylpropylcarbamoyloxy)ethoxycarbonylamino]benzoate is sourced from PubChem (CID 70796672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).