N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide

C20H22Br3N3O2S — CID 68606940

IUPACN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
SMILESBr.Br.O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H20BrN3O2S.2BrH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H/b3-2+;;
InChIKeyWDRSPEOTLJYBRF-WTVBWJGASA-N
MW608.19 g/mol
LogP4.73
Rot. Bonds8

About N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide

N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide (PubChem CID 68606940) has the molecular formula C20H22Br3N3O2S and a molecular weight of 608.19 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
PubChem CID68606940
Molecular FormulaC20H22Br3N3O2S
Molecular Weight608.19 g/mol
Exact Mass604.90
IUPAC NameN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
SMILESBr.Br.O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIInChI=1S/C20H20BrN3O2S.2BrH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H/b3-2+;;
InChIKeyWDRSPEOTLJYBRF-WTVBWJGASA-N
XLogP4.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.19
LogP ≤ 54.73
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-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[5-[4-(trifluoromethyl)phenyl]penta-2,4-dienylamino]ethyl]isoquinoline-5-sulfonamide
CID 54008955
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]-ethylamino]ethyl]isoquinoline-5-sulfonamide;N-[2-[[(E)-4-(4-chlorophenyl)but-3-en-2-yl]amino]ethyl]isoquinoline-5-sulfonamide
CID 10485890
N-[2-[[(E)-3-phenylprop-2-enyl]amino]phenyl]isoquinoline-5-sulfonamide
CID 15678683
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
CID 67860246
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
CID 67896515
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
CID 67862169
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130
N-[2-[2-(2-bromo-4-fluorophenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816145
2-amino-N-[2-[[(E)-3-(4-pyridin-3-ylphenyl)prop-2-enyl]amino]ethyl]benzenesulfonamide
CID 155556081

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide?
The IUPAC name of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide (CID 68606940) is N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide.
What is the SMILES notation for N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide?
The canonical SMILES for N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide is Br.Br.O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12.
What is the InChIKey of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide?
The InChIKey is WDRSPEOTLJYBRF-WTVBWJGASA-N. The full InChI is InChI=1S/C20H20BrN3O2S.2BrH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H/b3-2+;;.
What are the key properties of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide?
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide has a molecular weight of 608.19 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide is sourced from PubChem (CID 68606940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).