[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate

C18H21NO6S — CID 23392968

IUPAC[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate
SMILESCCON(C(=O)OC)c1ccccc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO6S/c1-4-24-19(18(20)23-3)17-8-6-5-7-15(17)13-25-26(21,22)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3
InChIKeyCXOLYLAGXBKWBA-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.42
Rot. Bonds7

About [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate

[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 23392968) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate
PubChem CID23392968
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate
SMILESCCON(C(=O)OC)c1ccccc1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO6S/c1-4-24-19(18(20)23-3)17-8-6-5-7-15(17)13-25-26(21,22)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3
InChIKeyCXOLYLAGXBKWBA-UHFFFAOYSA-N
XLogP3.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate (CID 23392968) is [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate is CCON(C(=O)OC)c1ccccc1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is CXOLYLAGXBKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-4-24-19(18(20)23-3)17-8-6-5-7-15(17)13-25-26(21,22)16-11-9-14(2)10-12-16/h5-12H,4,13H2,1-3H3.
What are the key properties of [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate?
[2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 379.43 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(methoxycarbonyl)amino]phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23392968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).