N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid

C24H27ClN4O10S — CID 157485262

IUPACN-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
SMILESCN(CCNCCNS(=O)(=O)c1cccc2cnccc12)c1ccc(Cl)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN4O2S.2C2H2O4/c1-25(18-7-5-17(21)6-8-18)14-13-22-11-12-24-28(26,27)20-4-2-3-16-15-23-10-9-19(16)20;2*3-1(4)2(5)6/h2-10,15,22,24H,11-14H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyBWQGRAVRWWISJI-UHFFFAOYSA-N
MW599.02 g/mol
LogP1.20
Rot. Bonds9

About N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid

N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid (PubChem CID 157485262) has the molecular formula C24H27ClN4O10S and a molecular weight of 599.02 g/mol. Its IUPAC name is N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid.

Molecular Properties

Compound NameN-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
PubChem CID157485262
Molecular FormulaC24H27ClN4O10S
Molecular Weight599.02 g/mol
Exact Mass598.11
IUPAC NameN-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid
SMILESCN(CCNCCNS(=O)(=O)c1cccc2cnccc12)c1ccc(Cl)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN4O2S.2C2H2O4/c1-25(18-7-5-17(21)6-8-18)14-13-22-11-12-24-28(26,27)20-4-2-3-16-15-23-10-9-19(16)20;2*3-1(4)2(5)6/h2-10,15,22,24H,11-14H2,1H3;2*(H,3,4)(H,5,6)
InChIKeyBWQGRAVRWWISJI-UHFFFAOYSA-N
XLogP1.20
TPSA223.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid?
The IUPAC name of N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid (CID 157485262) is N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid.
What is the SMILES notation for N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid?
The canonical SMILES for N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid is CN(CCNCCNS(=O)(=O)c1cccc2cnccc12)c1ccc(Cl)cc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid?
The InChIKey is BWQGRAVRWWISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S.2C2H2O4/c1-25(18-7-5-17(21)6-8-18)14-13-22-11-12-24-28(26,27)20-4-2-3-16-15-23-10-9-19(16)20;2*3-1(4)2(5)6/h2-10,15,22,24H,11-14H2,1H3;2*(H,3,4)(H,5,6).
What are the key properties of N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid?
N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid has a molecular weight of 599.02 g/mol, XLogP of 1.20, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chloro-N-methylanilino)ethylamino]ethyl]isoquinoline-5-sulfonamide;oxalic acid is sourced from PubChem (CID 157485262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).