(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C19H19N3O4S — CID 24979671

IUPAC(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C19H19N3O4S/c1-21-8-10-22(11-9-21)27(24,25)18-7-3-5-16(13-18)19(23)26-17-6-2-4-15(12-17)14-20/h2-7,12-13H,8-11H2,1H3
InChIKeyYFNKLRJNZYTVGU-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.71
Rot. Bonds4

About (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 24979671) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID24979671
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C19H19N3O4S/c1-21-8-10-22(11-9-21)27(24,25)18-7-3-5-16(13-18)19(23)26-17-6-2-4-15(12-17)14-20/h2-7,12-13H,8-11H2,1H3
InChIKeyYFNKLRJNZYTVGU-UHFFFAOYSA-N
XLogP1.71
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 24979671) is (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is CN1CCN(S(=O)(=O)c2cccc(C(=O)Oc3cccc(C#N)c3)c2)CC1.
What is the InChIKey of (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YFNKLRJNZYTVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-21-8-10-22(11-9-21)27(24,25)18-7-3-5-16(13-18)19(23)26-17-6-2-4-15(12-17)14-20/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate?
(3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 385.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 24979671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).