[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate

C23H21ClFNO5S — CID 87924235

IUPAC[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONCCc2cc(F)c(Cl)cc2Oc2ccc3c(c2)OCC3)cc1
InChIInChI=1S/C23H21ClFNO5S/c1-15-2-6-19(7-3-15)32(27,28)31-26-10-8-17-12-21(25)20(24)14-23(17)30-18-5-4-16-9-11-29-22(16)13-18/h2-7,12-14,26H,8-11H2,1H3
InChIKeyIHHMBHDEWUXDEW-UHFFFAOYSA-N
MW477.94 g/mol
LogP4.97
Rot. Bonds8

About [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate

[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate (PubChem CID 87924235) has the molecular formula C23H21ClFNO5S and a molecular weight of 477.94 g/mol. Its IUPAC name is [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate
PubChem CID87924235
Molecular FormulaC23H21ClFNO5S
Molecular Weight477.94 g/mol
Exact Mass477.08
IUPAC Name[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONCCc2cc(F)c(Cl)cc2Oc2ccc3c(c2)OCC3)cc1
InChIInChI=1S/C23H21ClFNO5S/c1-15-2-6-19(7-3-15)32(27,28)31-26-10-8-17-12-21(25)20(24)14-23(17)30-18-5-4-16-9-11-29-22(16)13-18/h2-7,12-14,26H,8-11H2,1H3
InChIKeyIHHMBHDEWUXDEW-UHFFFAOYSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.94
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate?
The IUPAC name of [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate (CID 87924235) is [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONCCc2cc(F)c(Cl)cc2Oc2ccc3c(c2)OCC3)cc1.
What is the InChIKey of [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate?
The InChIKey is IHHMBHDEWUXDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO5S/c1-15-2-6-19(7-3-15)32(27,28)31-26-10-8-17-12-21(25)20(24)14-23(17)30-18-5-4-16-9-11-29-22(16)13-18/h2-7,12-14,26H,8-11H2,1H3.
What are the key properties of [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate?
[2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate has a molecular weight of 477.94 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(2,3-dihydro-1-benzofuran-6-yloxy)-5-fluorophenyl]ethylamino] 4-methylbenzenesulfonate is sourced from PubChem (CID 87924235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).