2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C17H16ClN2O4S- — CID 2369448

IUPAC2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4S/c18-16-7-6-14(12-15(16)17(21)22)25(23,24)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)/p-1
InChIKeyFXETVTWUADLWHG-UHFFFAOYSA-M
MW379.85 g/mol
LogP1.21
Rot. Bonds4

About 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate

2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2369448) has the molecular formula C17H16ClN2O4S- and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2369448
Molecular FormulaC17H16ClN2O4S-
Molecular Weight379.85 g/mol
Exact Mass379.05
IUPAC Name2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C([O-])c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIInChI=1S/C17H17ClN2O4S/c18-16-7-6-14(12-15(16)17(21)22)25(23,24)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)/p-1
InChIKeyFXETVTWUADLWHG-UHFFFAOYSA-M
XLogP1.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 2369448) is 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate is O=C([O-])c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is FXETVTWUADLWHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17ClN2O4S/c18-16-7-6-14(12-15(16)17(21)22)25(23,24)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,21,22)/p-1.
What are the key properties of 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 379.85 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2369448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).