N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

C21H25N3O3S — CID 11749925

IUPACN-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCc1ccccc1COCCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H25N3O3S/c1-17-5-2-3-6-19(17)16-27-14-13-22-11-12-24-28(25,26)21-8-4-7-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3
InChIKeyOLBFKOZIKBWMQI-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.63
Rot. Bonds10

About N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide

N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 11749925) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
PubChem CID11749925
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
SMILESCc1ccccc1COCCNCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H25N3O3S/c1-17-5-2-3-6-19(17)16-27-14-13-22-11-12-24-28(25,26)21-8-4-7-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3
InChIKeyOLBFKOZIKBWMQI-UHFFFAOYSA-N
XLogP2.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.63
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

Isoquinoline-5-sulfonic acid (2-(2-(4-chlorobenzyloxy)ethylamino)ethyl)amide
CID 5327109
(4R,2S)-5'-(4-(4-Chlorobenzyloxy)pyrrolidin-2-ylmethanesulfonyl)isoquinoline
CID 5327110
N-[2-(p-Cinnamylamino)ethyl]-5-isoquinolone Sulfonamide
CID 6295855
N-{[(2S,4S)-4-[(4-chlorophenyl)methoxy]pyrrolidin-2-yl]methyl}isoquinoline-5-sulfonamide
CID 11177949
N-[2-({2-[(2-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11212291
N-[2-({2-[(3,4-dichlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11248014
N-[2-({2-[(3-chlorophenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11316098
4-Benzyl-5-quinolin-8-ylsulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 68233447
N-[2-(benzylamino)ethyl]isoquinoline-5-sulfonamide
CID 15296927
N-[(3S,5S)-5-{[(4-chlorophenyl)methoxy]methyl}pyrrolidin-3-yl]isoquinoline-5-sulfonamide
CID 23647023
N-[(3S,5S)-5-{[(4-chlorophenyl)methoxy]methyl}pyrrolidin-3-yl]-4-methylisoquinoline-5-sulfonamide
CID 23647025
N-[2-({2-[(4-methoxyphenyl)methoxy]ethyl}amino)ethyl]isoquinoline-5-sulfonamide
CID 11177495

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide (CID 11749925) is N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is Cc1ccccc1COCCNCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is OLBFKOZIKBWMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17-5-2-3-6-19(17)16-27-14-13-22-11-12-24-28(25,26)21-8-4-7-18-15-23-10-9-20(18)21/h2-10,15,22,24H,11-14,16H2,1H3.
What are the key properties of N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 399.52 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-methylphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 11749925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).