methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate

C13H15N3O4S — CID 79095226

IUPACmethyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-2-4-12(5-3-10)21(18,19)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3
InChIKeyYDDXHAUKYJUHKV-UHFFFAOYSA-N
MW309.35 g/mol
LogP-0.04
Rot. Bonds3

About methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate

methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate (PubChem CID 79095226) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
PubChem CID79095226
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2C#N)cc1
InChIInChI=1S/C13H15N3O4S/c1-20-13(17)10-2-4-12(5-3-10)21(18,19)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3
InChIKeyYDDXHAUKYJUHKV-UHFFFAOYSA-N
XLogP-0.04
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate (CID 79095226) is methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCNCC2C#N)cc1.
What is the InChIKey of methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YDDXHAUKYJUHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-13(17)10-2-4-12(5-3-10)21(18,19)16-7-6-15-9-11(16)8-14/h2-5,11,15H,6-7,9H2,1H3.
What are the key properties of methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate?
methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate has a molecular weight of 309.35 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyanopiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 79095226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).