N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

C24H29N3O5S — CID 57202541

IUPACN-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1cc(C=C(C)CNCCNS(=O)(=O)c2cccc3cnccc23)cc(OC)c1OC
InChIInChI=1S/C24H29N3O5S/c1-17(12-18-13-21(30-2)24(32-4)22(14-18)31-3)15-26-10-11-27-33(28,29)23-7-5-6-19-16-25-9-8-20(19)23/h5-9,12-14,16,26-27H,10-11,15H2,1-4H3
InChIKeyMMZVFGJCDVEPNH-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.23
Rot. Bonds11

About N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide

N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (PubChem CID 57202541) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
PubChem CID57202541
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILESCOc1cc(C=C(C)CNCCNS(=O)(=O)c2cccc3cnccc23)cc(OC)c1OC
InChIInChI=1S/C24H29N3O5S/c1-17(12-18-13-21(30-2)24(32-4)22(14-18)31-3)15-26-10-11-27-33(28,29)23-7-5-6-19-16-25-9-8-20(19)23/h5-9,12-14,16,26-27H,10-11,15H2,1-4H3
InChIKeyMMZVFGJCDVEPNH-UHFFFAOYSA-N
XLogP3.23
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[2-[2-[(4-methoxyphenyl)methoxy]ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 11177495
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
N-[2-[4-[4-(hydroxymethyl)phenyl]but-3-en-2-ylamino]ethyl]isoquinoline-5-sulfonamide
CID 67860246
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-[2-[2-(2-bromo-4-methylphenoxy)ethylamino]ethyl]isoquinoline-5-sulfonamide
CID 58816130
N-[2-[3-(4-chlorophenyl)prop-2-ynylamino]ethyl]isoquinoline-5-sulfonamide
CID 15009071
N-(2-methoxyethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 79344316
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide;dihydrobromide
CID 68606940
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide (CID 57202541) is N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is COc1cc(C=C(C)CNCCNS(=O)(=O)c2cccc3cnccc23)cc(OC)c1OC.
What is the InChIKey of N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
The InChIKey is MMZVFGJCDVEPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17(12-18-13-21(30-2)24(32-4)22(14-18)31-3)15-26-10-11-27-33(28,29)23-7-5-6-19-16-25-9-8-20(19)23/h5-9,12-14,16,26-27H,10-11,15H2,1-4H3.
What are the key properties of N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide?
N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide has a molecular weight of 471.58 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-methyl-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 57202541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).