[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate

C20H22ClNO4S — CID 90159396

IUPAC[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(c3cc4c(cc3Cl)CCO4)CC2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-2-4-17(5-3-14)27(23,24)26-16-6-9-22(10-7-16)19-13-20-15(8-11-25-20)12-18(19)21/h2-5,12-13,16H,6-11H2,1H3
InChIKeyBZTFMSBDBXTOHO-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.96
Rot. Bonds4

About [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate

[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate (PubChem CID 90159396) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate
PubChem CID90159396
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCN(c3cc4c(cc3Cl)CCO4)CC2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-2-4-17(5-3-14)27(23,24)26-16-6-9-22(10-7-16)19-13-20-15(8-11-25-20)12-18(19)21/h2-5,12-13,16H,6-11H2,1H3
InChIKeyBZTFMSBDBXTOHO-UHFFFAOYSA-N
XLogP3.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate (CID 90159396) is [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCN(c3cc4c(cc3Cl)CCO4)CC2)cc1.
What is the InChIKey of [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
The InChIKey is BZTFMSBDBXTOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-2-4-17(5-3-14)27(23,24)26-16-6-9-22(10-7-16)19-13-20-15(8-11-25-20)12-18(19)21/h2-5,12-13,16H,6-11H2,1H3.
What are the key properties of [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate?
[1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate has a molecular weight of 407.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2,3-dihydro-1-benzofuran-6-yl)piperidin-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90159396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).