2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C24H29ClN2O6S — CID 16543799

IUPAC2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C24H29ClN2O6S/c25-19-5-4-6-20(17-19)32-15-16-33-24(28)22-18-21(34(29,30)27-9-2-1-3-10-27)7-8-23(22)26-11-13-31-14-12-26/h4-8,17-18H,1-3,9-16H2
InChIKeyXTWXDHCOSKNHNB-UHFFFAOYSA-N
MW509.02 g/mol
LogP3.59
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16543799) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16543799
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Name2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1
InChIInChI=1S/C24H29ClN2O6S/c25-19-5-4-6-20(17-19)32-15-16-33-24(28)22-18-21(34(29,30)27-9-2-1-3-10-27)7-8-23(22)26-11-13-31-14-12-26/h4-8,17-18H,1-3,9-16H2
InChIKeyXTWXDHCOSKNHNB-UHFFFAOYSA-N
XLogP3.59
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 16543799) is 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is O=C(OCCOc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is XTWXDHCOSKNHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S/c25-19-5-4-6-20(17-19)32-15-16-33-24(28)22-18-21(34(29,30)27-9-2-1-3-10-27)7-8-23(22)26-11-13-31-14-12-26/h4-8,17-18H,1-3,9-16H2.
What are the key properties of 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 509.02 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16543799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).