phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate

C19H21ClN2O4S — CID 8765429

IUPACphenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H21ClN2O4S/c1-2-21-10-12-22(13-11-21)27(24,25)16-8-9-18(20)17(14-16)19(23)26-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyBVMADZPXJNWYSL-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.89
Rot. Bonds5

About phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate

phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 8765429) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namephenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
PubChem CID8765429
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Namephenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccccc3)c2)CC1
InChIInChI=1S/C19H21ClN2O4S/c1-2-21-10-12-22(13-11-21)27(24,25)16-8-9-18(20)17(14-16)19(23)26-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyBVMADZPXJNWYSL-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate (CID 8765429) is phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Oc3ccccc3)c2)CC1.
What is the InChIKey of phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is BVMADZPXJNWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-2-21-10-12-22(13-11-21)27(24,25)16-8-9-18(20)17(14-16)19(23)26-15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3.
What are the key properties of phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate?
phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 408.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-chloro-5-(4-ethylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 8765429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).