methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate

C16H25NO6S — CID 175568199

IUPACmethyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OC)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO6S/c1-6-12-7-8-13(24(19,20)21-5)11-14(12)22-10-9-17-15(18)23-16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,17,18)
InChIKeyWKCZJGAYMBIRJZ-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.49
Rot. Bonds7

About methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate

methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate (PubChem CID 175568199) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
PubChem CID175568199
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Namemethyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
SMILESCCc1ccc(S(=O)(=O)OC)cc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO6S/c1-6-12-7-8-13(24(19,20)21-5)11-14(12)22-10-9-17-15(18)23-16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,17,18)
InChIKeyWKCZJGAYMBIRJZ-UHFFFAOYSA-N
XLogP2.49
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate?
The IUPAC name of methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate (CID 175568199) is methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate.
What is the SMILES notation for methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate?
The canonical SMILES for methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate is CCc1ccc(S(=O)(=O)OC)cc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate?
The InChIKey is WKCZJGAYMBIRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6S/c1-6-12-7-8-13(24(19,20)21-5)11-14(12)22-10-9-17-15(18)23-16(2,3)4/h7-8,11H,6,9-10H2,1-5H3,(H,17,18).
What are the key properties of methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate?
methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate has a molecular weight of 359.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate is sourced from PubChem (CID 175568199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).