benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate

C30H32FNO7S — CID 15524282

IUPACbenzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO7S/c1-2-37-28(33)18-21-32(30(19-6-7-20-30)29(34)38-22-23-8-4-3-5-9-23)40(35,36)27-16-14-26(15-17-27)39-25-12-10-24(31)11-13-25/h3-5,8-17H,2,6-7,18-22H2,1H3
InChIKeyCUQBVKOADUOKPT-UHFFFAOYSA-N
MW569.65 g/mol
LogP5.62
Rot. Bonds12

About benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate

benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate (PubChem CID 15524282) has the molecular formula C30H32FNO7S and a molecular weight of 569.65 g/mol. Its IUPAC name is benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate
PubChem CID15524282
Molecular FormulaC30H32FNO7S
Molecular Weight569.65 g/mol
Exact Mass569.19
IUPAC Namebenzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate
SMILESCCOC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO7S/c1-2-37-28(33)18-21-32(30(19-6-7-20-30)29(34)38-22-23-8-4-3-5-9-23)40(35,36)27-16-14-26(15-17-27)39-25-12-10-24(31)11-13-25/h3-5,8-17H,2,6-7,18-22H2,1H3
InChIKeyCUQBVKOADUOKPT-UHFFFAOYSA-N
XLogP5.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate (CID 15524282) is benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate is CCOC(=O)CCN(C1(C(=O)OCc2ccccc2)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
The InChIKey is CUQBVKOADUOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO7S/c1-2-37-28(33)18-21-32(30(19-6-7-20-30)29(34)38-22-23-8-4-3-5-9-23)40(35,36)27-16-14-26(15-17-27)39-25-12-10-24(31)11-13-25/h3-5,8-17H,2,6-7,18-22H2,1H3.
What are the key properties of benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate?
benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate has a molecular weight of 569.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(3-ethoxy-3-oxopropyl)-[4-(4-fluorophenoxy)phenyl]sulfonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 15524282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).