N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide

C24H23N3O2S — CID 54425240

IUPACN-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC=Cc1cccc2ccccc12)c1cccc2cnccc12
InChIInChI=1S/C24H23N3O2S/c28-30(29,24-12-4-9-21-18-26-15-13-23(21)24)27-17-16-25-14-5-10-20-8-3-7-19-6-1-2-11-22(19)20/h1-13,15,18,25,27H,14,16-17H2
InChIKeyWDPZBAXKUWIVQN-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.97
Rot. Bonds8

About N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide

N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide (PubChem CID 54425240) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
PubChem CID54425240
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC NameN-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCC=Cc1cccc2ccccc12)c1cccc2cnccc12
InChIInChI=1S/C24H23N3O2S/c28-30(29,24-12-4-9-21-18-26-15-13-23(21)24)27-17-16-25-14-5-10-20-8-3-7-19-6-1-2-11-22(19)20/h1-13,15,18,25,27H,14,16-17H2
InChIKeyWDPZBAXKUWIVQN-UHFFFAOYSA-N
XLogP3.97
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
CID 54008955
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-(3,3-diphenylprop-2-enylamino)ethyl]isoquinoline-5-sulfonothioamide
CID 59845634
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-[2-[[(E)-3-phenylprop-2-enyl]amino]phenyl]isoquinoline-5-sulfonamide
CID 15678683
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
CID 67860246

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide (CID 54425240) is N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide is O=S(=O)(NCCNCC=Cc1cccc2ccccc12)c1cccc2cnccc12.
What is the InChIKey of N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is WDPZBAXKUWIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-30(29,24-12-4-9-21-18-26-15-13-23(21)24)27-17-16-25-14-5-10-20-8-3-7-19-6-1-2-11-22(19)20/h1-13,15,18,25,27H,14,16-17H2.
What are the key properties of N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide?
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 417.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 54425240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).