4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide

C22H24N4O3S — CID 155564262

IUPAC4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H24N4O3S/c1-17-5-2-3-6-18(17)16-24-22(27)25-11-13-26(14-12-25)30(28,29)21-8-4-7-19-15-23-10-9-20(19)21/h2-10,15H,11-14,16H2,1H3,(H,24,27)
InChIKeyCYCYLAWLBBGIQJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.76
Rot. Bonds4

About 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide

4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide (PubChem CID 155564262) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
PubChem CID155564262
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C22H24N4O3S/c1-17-5-2-3-6-18(17)16-24-22(27)25-11-13-26(14-12-25)30(28,29)21-8-4-7-19-15-23-10-9-20(19)21/h2-10,15H,11-14,16H2,1H3,(H,24,27)
InChIKeyCYCYLAWLBBGIQJ-UHFFFAOYSA-N
XLogP2.76
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide (CID 155564262) is 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide is Cc1ccccc1CNC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is CYCYLAWLBBGIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-17-5-2-3-6-18(17)16-24-22(27)25-11-13-26(14-12-25)30(28,29)21-8-4-7-19-15-23-10-9-20(19)21/h2-10,15H,11-14,16H2,1H3,(H,24,27).
What are the key properties of 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide?
4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-5-ylsulfonyl-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 155564262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).