(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

C17H15ClN2O5S — CID 134062109

IUPAC(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3Cl)c2)CCN1
InChIInChI=1S/C17H15ClN2O5S/c18-14-6-1-2-7-15(14)25-17(22)12-4-3-5-13(10-12)26(23,24)20-9-8-19-16(21)11-20/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyOGEDGQHABRLFEH-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.68
Rot. Bonds4

About (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate

(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (PubChem CID 134062109) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
PubChem CID134062109
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3Cl)c2)CCN1
InChIInChI=1S/C17H15ClN2O5S/c18-14-6-1-2-7-15(14)25-17(22)12-4-3-5-13(10-12)26(23,24)20-9-8-19-16(21)11-20/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyOGEDGQHABRLFEH-UHFFFAOYSA-N
XLogP1.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
N-(2-chloro-4-fluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559777
(2-fluorophenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764400
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
N-(3-chloro-4-cyanophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30785907
N-(3-methylbutan-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053331
N-(2,4-difluorophenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55559568
(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8716504
N-(5-chloro-2-methylphenyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 46604362
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
4-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 39977453
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenoxy-3-pyridinyl)benzamide
CID 43068553

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate (CID 134062109) is (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is O=C1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3Cl)c2)CCN1.
What is the InChIKey of (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The InChIKey is OGEDGQHABRLFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c18-14-6-1-2-7-15(14)25-17(22)12-4-3-5-13(10-12)26(23,24)20-9-8-19-16(21)11-20/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate?
(2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate has a molecular weight of 394.84 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 134062109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).