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

C21H22BrN3O2S — CID 25015141

IUPACN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H22BrN3O2S/c1-25(15-14-23-12-3-4-17-7-9-19(22)10-8-17)28(26,27)21-6-2-5-18-16-24-13-11-20(18)21/h2-11,13,16,23H,12,14-15H2,1H3/b4-3+
InChIKeyGEOOHIQBQVMRHI-ONEGZZNKSA-N
MW460.40 g/mol
LogP3.92
Rot. Bonds8

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

N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 25015141) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide
PubChem CID25015141
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC NameN-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H22BrN3O2S/c1-25(15-14-23-12-3-4-17-7-9-19(22)10-8-17)28(26,27)21-6-2-5-18-16-24-13-11-20(18)21/h2-11,13,16,23H,12,14-15H2,1H3/b4-3+
InChIKeyGEOOHIQBQVMRHI-ONEGZZNKSA-N
XLogP3.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide (CID 25015141) is N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide is CN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is GEOOHIQBQVMRHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-25(15-14-23-12-3-4-17-7-9-19(22)10-8-17)28(26,27)21-6-2-5-18-16-24-13-11-20(18)21/h2-11,13,16,23H,12,14-15H2,1H3/b4-3+.
What are the key properties of N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide?
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 460.40 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 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]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 25015141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).