[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'}

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

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Related Compounds

3-fluoro-4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 54083461
4-[2-[[7-(quinolin-2-ylmethoxy)naphthalen-2-yl]sulfonylamino]ethyl]benzoic acid
CID 10075131
ethyl 2-methyl-6-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241520
[3-[4-(quinolin-2-ylmethoxy)benzoyl]phenyl] acetate
CID 57179399
ethyl 4-methoxy-2-methyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241449
4-chloro-N-[2-(2,4-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 110601508
4-chloro-N-[2-[3-(2-oxoethoxy)phenyl]ethyl]benzenesulfonamide
CID 173342920
2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
CID 139921957
methyl 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-(quinolin-2-ylmethoxy)inden-1-yl]acetate
CID 54107820
acetamide;3-[[3-(quinolin-2-ylmethoxy)phenyl]methyl]benzoic acid
CID 22616056
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
1-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenoxy]propan-2-one
CID 59117230

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).