N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide

C14H19N3O3S — CID 106337312

IUPACN-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
SMILESCOc1cccc2c(NCCCNS(C)(=O)=O)nccc12
InChIInChI=1S/C14H19N3O3S/c1-20-13-6-3-5-12-11(13)7-10-16-14(12)15-8-4-9-17-21(2,18)19/h3,5-7,10,17H,4,8-9H2,1-2H3,(H,15,16)
InChIKeyYXFDZYKORLXOAN-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.59
Rot. Bonds7

About N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide

N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide (PubChem CID 106337312) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
PubChem CID106337312
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
SMILESCOc1cccc2c(NCCCNS(C)(=O)=O)nccc12
InChIInChI=1S/C14H19N3O3S/c1-20-13-6-3-5-12-11(13)7-10-16-14(12)15-8-4-9-17-21(2,18)19/h3,5-7,10,17H,4,8-9H2,1-2H3,(H,15,16)
InChIKeyYXFDZYKORLXOAN-UHFFFAOYSA-N
XLogP1.59
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.59
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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Related Compounds

N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272
5-methoxy-N-(3-methylsulfinylpropyl)isoquinolin-1-amine
CID 106539682
5-[(5-methoxyisoquinolin-1-yl)amino]pentanamide
CID 106238801
N-hex-5-ynyl-5-methoxyisoquinolin-1-amine
CID 106214608
N-(2-ethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 106537643
N-but-3-enyl-5-methoxyisoquinolin-1-amine
CID 106539509
2-[(5-methoxyisoquinolin-1-yl)amino]ethylurea
CID 106539332
N-ethyl-3-[(5-methoxyisoquinolin-1-yl)amino]propanamide
CID 106539420
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332310
5-methoxy-N-(2-prop-2-ynylsulfanylethyl)isoquinolin-1-amine
CID 106430516

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide (CID 106337312) is N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide is COc1cccc2c(NCCCNS(C)(=O)=O)nccc12.
What is the InChIKey of N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide?
The InChIKey is YXFDZYKORLXOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-20-13-6-3-5-12-11(13)7-10-16-14(12)15-8-4-9-17-21(2,18)19/h3,5-7,10,17H,4,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide?
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 106337312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).