[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate

C22H25ClN2O6S — CID 25163683

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1
InChIInChI=1S/C22H25ClN2O6S/c1-3-24-10-12-25(13-11-24)32(28,29)18-8-9-20(23)19(15-18)22(27)31-17-6-4-16(5-7-17)14-21(26)30-2/h4-9,15H,3,10-14H2,1-2H3
InChIKeyAODRVJWUPJVKLY-UHFFFAOYSA-N
MW480.97 g/mol
LogP2.60
Rot. Bonds7

About [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate

[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 25163683) has the molecular formula C22H25ClN2O6S and a molecular weight of 480.97 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
PubChem CID25163683
Molecular FormulaC22H25ClN2O6S
Molecular Weight480.97 g/mol
Exact Mass480.11
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1
InChIInChI=1S/C22H25ClN2O6S/c1-3-24-10-12-25(13-11-24)32(28,29)18-8-9-20(23)19(15-18)22(27)31-17-6-4-16(5-7-17)14-21(26)30-2/h4-9,15H,3,10-14H2,1-2H3
InChIKeyAODRVJWUPJVKLY-UHFFFAOYSA-N
XLogP2.60
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 52.60
H-Bond Donors ≤ 50
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-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate (CID 25163683) is [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccc(CC(=O)OC)cc3)c2)CC1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is AODRVJWUPJVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O6S/c1-3-24-10-12-25(13-11-24)32(28,29)18-8-9-20(23)19(15-18)22(27)31-17-6-4-16(5-7-17)14-21(26)30-2/h4-9,15H,3,10-14H2,1-2H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 480.97 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 25163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).