2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide

C26H24Cl2N2O3S — CID 143898255

IUPAC2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide
SMILESO=C(C(/C=C/Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C26H24Cl2N2O3S/c27-22-13-7-14-23(28)25(22)34(32,33)29-24(15-6-10-19-8-2-1-3-9-19)26(31)30-17-16-20-11-4-5-12-21(20)18-30/h1-9,11-15,24,29H,10,16-18H2/b15-6+
InChIKeyRJBRXBGKGYJQIP-GIDUJCDVSA-N
MW515.46 g/mol
LogP5.02
Rot. Bonds7

About 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide

2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide (PubChem CID 143898255) has the molecular formula C26H24Cl2N2O3S and a molecular weight of 515.46 g/mol. Its IUPAC name is 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide
PubChem CID143898255
Molecular FormulaC26H24Cl2N2O3S
Molecular Weight515.46 g/mol
Exact Mass514.09
IUPAC Name2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide
SMILESO=C(C(/C=C/Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C26H24Cl2N2O3S/c27-22-13-7-14-23(28)25(22)34(32,33)29-24(15-6-10-19-8-2-1-3-9-19)26(31)30-17-16-20-11-4-5-12-21(20)18-30/h1-9,11-15,24,29H,10,16-18H2/b15-6+
InChIKeyRJBRXBGKGYJQIP-GIDUJCDVSA-N
XLogP5.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.46
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide (CID 143898255) is 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide is O=C(C(/C=C/Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide?
The InChIKey is RJBRXBGKGYJQIP-GIDUJCDVSA-N. The full InChI is InChI=1S/C26H24Cl2N2O3S/c27-22-13-7-14-23(28)25(22)34(32,33)29-24(15-6-10-19-8-2-1-3-9-19)26(31)30-17-16-20-11-4-5-12-21(20)18-30/h1-9,11-15,24,29H,10,16-18H2/b15-6+.
What are the key properties of 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide?
2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide has a molecular weight of 515.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-5-phenylpent-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 143898255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).