N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid

C25H30N4O7S — CID 22502833

IUPACN-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid
SMILESCCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CCO)CC3)n2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N4O3S.C2H2O4/c1-2-24-31(29,30)20-9-7-18(8-10-20)22-17-19-5-3-4-6-21(19)23(25-22)27-13-11-26(12-14-27)15-16-28;3-1(4)2(5)6/h3-10,17,24,28H,2,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIZKKKMFOCDGZQI-UHFFFAOYSA-N
MW530.60 g/mol
LogP1.47
Rot. Bonds7

About N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid

N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid (PubChem CID 22502833) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid
PubChem CID22502833
Molecular FormulaC25H30N4O7S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC NameN-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid
SMILESCCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CCO)CC3)n2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N4O3S.C2H2O4/c1-2-24-31(29,30)20-9-7-18(8-10-20)22-17-19-5-3-4-6-21(19)23(25-22)27-13-11-26(12-14-27)15-16-28;3-1(4)2(5)6/h3-10,17,24,28H,2,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIZKKKMFOCDGZQI-UHFFFAOYSA-N
XLogP1.47
TPSA160.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid?
The IUPAC name of N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid (CID 22502833) is N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid?
The canonical SMILES for N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid is CCNS(=O)(=O)c1ccc(-c2cc3ccccc3c(N3CCN(CCO)CC3)n2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid?
The InChIKey is IZKKKMFOCDGZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S.C2H2O4/c1-2-24-31(29,30)20-9-7-18(8-10-20)22-17-19-5-3-4-6-21(19)23(25-22)27-13-11-26(12-14-27)15-16-28;3-1(4)2(5)6/h3-10,17,24,28H,2,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid?
N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid has a molecular weight of 530.60 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]isoquinolin-3-yl]benzenesulfonamide;oxalic acid is sourced from PubChem (CID 22502833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).