N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide

C19H21N3O3S — CID 14416550

IUPACN-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-17-7-5-15(6-8-17)13-21-11-12-22-26(23,24)19-4-2-3-16-14-20-10-9-18(16)19/h2-10,14,21-22H,11-13H2,1H3
InChIKeyYIYGQDVHHSGAPM-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.31
Rot. Bonds8

About N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 14416550) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID14416550
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1ccc(CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-17-7-5-15(6-8-17)13-21-11-12-22-26(23,24)19-4-2-3-16-14-20-10-9-18(16)19/h2-10,14,21-22H,11-13H2,1H3
InChIKeyYIYGQDVHHSGAPM-UHFFFAOYSA-N
XLogP2.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide (CID 14416550) is N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide is COc1ccc(CNCCNS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is YIYGQDVHHSGAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-17-7-5-15(6-8-17)13-21-11-12-22-26(23,24)19-4-2-3-16-14-20-10-9-18(16)19/h2-10,14,21-22H,11-13H2,1H3.
What are the key properties of N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 371.46 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)methylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 14416550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).