N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

C22H24N4O3S — CID 16748521

IUPACN-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-17-5-7-19(8-6-17)25-11-13-26(14-12-25)22(27)16-24-30(28,29)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,24H,11-14,16H2,1H3
InChIKeyJSAZOBXBXQYOOF-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.17
Rot. Bonds5

About N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide

N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (PubChem CID 16748521) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
PubChem CID16748521
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
SMILESCc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C22H24N4O3S/c1-17-5-7-19(8-6-17)25-11-13-26(14-12-25)22(27)16-24-30(28,29)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,24H,11-14,16H2,1H3
InChIKeyJSAZOBXBXQYOOF-UHFFFAOYSA-N
XLogP2.17
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide (CID 16748521) is N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc34)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
The InChIKey is JSAZOBXBXQYOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-17-5-7-19(8-6-17)25-11-13-26(14-12-25)22(27)16-24-30(28,29)21-4-2-3-18-15-23-10-9-20(18)21/h2-10,15,24H,11-14,16H2,1H3.
What are the key properties of N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide?
N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide has a molecular weight of 424.53 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 16748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).