benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate

C21H21N3O4S — CID 134108755

IUPACbenzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H21N3O4S/c25-21(28-16-17-5-2-1-3-6-17)23-11-13-24(14-12-23)29(26,27)20-8-4-7-18-15-22-10-9-19(18)20/h1-10,15H,11-14,16H2
InChIKeyZGOXTDUYCMSYPM-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.88
Rot. Bonds4

About benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate

benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate (PubChem CID 134108755) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate
PubChem CID134108755
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namebenzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H21N3O4S/c25-21(28-16-17-5-2-1-3-6-17)23-11-13-24(14-12-23)29(26,27)20-8-4-7-18-15-22-10-9-19(18)20/h1-10,15H,11-14,16H2
InChIKeyZGOXTDUYCMSYPM-UHFFFAOYSA-N
XLogP2.88
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate (CID 134108755) is benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate?
The InChIKey is ZGOXTDUYCMSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(28-16-17-5-2-1-3-6-17)23-11-13-24(14-12-23)29(26,27)20-8-4-7-18-15-22-10-9-19(18)20/h1-10,15H,11-14,16H2.
What are the key properties of benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate?
benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-isoquinolin-5-ylsulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 134108755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).