[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate

C33H29ClN2O6S — CID 69110498

IUPAC[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c(OCc2cccc(OCc3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C33H29ClN2O6S/c1-23(37)42-30-14-10-26(17-18-35-43(38,39)31-15-11-27(34)12-16-31)33(20-30)41-21-24-5-4-7-29(19-24)40-22-28-13-9-25-6-2-3-8-32(25)36-28/h2-16,19-20,35H,17-18,21-22H2,1H3
InChIKeyRTZGUUCFGISEEV-UHFFFAOYSA-N
MW617.12 g/mol
LogP6.49
Rot. Bonds12

About [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate

[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate (PubChem CID 69110498) has the molecular formula C33H29ClN2O6S and a molecular weight of 617.12 g/mol. Its IUPAC name is [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate
PubChem CID69110498
Molecular FormulaC33H29ClN2O6S
Molecular Weight617.12 g/mol
Exact Mass616.14
IUPAC Name[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate
SMILESCC(=O)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c(OCc2cccc(OCc3ccc4ccccc4n3)c2)c1
InChIInChI=1S/C33H29ClN2O6S/c1-23(37)42-30-14-10-26(17-18-35-43(38,39)31-15-11-27(34)12-16-31)33(20-30)41-21-24-5-4-7-29(19-24)40-22-28-13-9-25-6-2-3-8-32(25)36-28/h2-16,19-20,35H,17-18,21-22H2,1H3
InChIKeyRTZGUUCFGISEEV-UHFFFAOYSA-N
XLogP6.49
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate?
The IUPAC name of [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate (CID 69110498) is [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate.
What is the SMILES notation for [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate?
The canonical SMILES for [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate is CC(=O)Oc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c(OCc2cccc(OCc3ccc4ccccc4n3)c2)c1.
What is the InChIKey of [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate?
The InChIKey is RTZGUUCFGISEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O6S/c1-23(37)42-30-14-10-26(17-18-35-43(38,39)31-15-11-27(34)12-16-31)33(20-30)41-21-24-5-4-7-29(19-24)40-22-28-13-9-25-6-2-3-8-32(25)36-28/h2-16,19-20,35H,17-18,21-22H2,1H3.
What are the key properties of [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate?
[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate has a molecular weight of 617.12 g/mol, XLogP of 6.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl] acetate is sourced from PubChem (CID 69110498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).