N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide

C24H29ClN4O2S — CID 67896515

IUPACN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
SMILESCN(C)CCN(CCNC/C=C/c1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H29ClN4O2S/c1-28(2)17-18-29(16-15-26-13-4-5-20-8-10-22(25)11-9-20)32(30,31)24-7-3-6-21-19-27-14-12-23(21)24/h3-12,14,19,26H,13,15-18H2,1-2H3/b5-4+
InChIKeyJUEYTRDUTIUXFS-SNAWJCMRSA-N
MW473.04 g/mol
LogP3.74
Rot. Bonds11

About N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide

N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide (PubChem CID 67896515) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
PubChem CID67896515
Molecular FormulaC24H29ClN4O2S
Molecular Weight473.04 g/mol
Exact Mass472.17
IUPAC NameN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide
SMILESCN(C)CCN(CCNC/C=C/c1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H29ClN4O2S/c1-28(2)17-18-29(16-15-26-13-4-5-20-8-10-22(25)11-9-20)32(30,31)24-7-3-6-21-19-27-14-12-23(21)24/h3-12,14,19,26H,13,15-18H2,1-2H3/b5-4+
InChIKeyJUEYTRDUTIUXFS-SNAWJCMRSA-N
XLogP3.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide (CID 67896515) is N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide is CN(C)CCN(CCNC/C=C/c1ccc(Cl)cc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is JUEYTRDUTIUXFS-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-28(2)17-18-29(16-15-26-13-4-5-20-8-10-22(25)11-9-20)32(30,31)24-7-3-6-21-19-27-14-12-23(21)24/h3-12,14,19,26H,13,15-18H2,1-2H3/b5-4+.
What are the key properties of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide?
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 473.04 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]ethyl]-N-[2-(dimethylamino)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 67896515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).