N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide

C23H24N2O2S — CID 16890212

IUPACN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C23H24N2O2S/c26-28(27,23-8-2-1-3-9-23)24-16-14-19-10-12-22(13-11-19)25-17-15-20-6-4-5-7-21(20)18-25/h1-13,24H,14-18H2
InChIKeyDODXKOSFNQRFQD-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 16890212) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID16890212
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC NameN-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1ccccc1
InChIInChI=1S/C23H24N2O2S/c26-28(27,23-8-2-1-3-9-23)24-16-14-19-10-12-22(13-11-19)25-17-15-20-6-4-5-7-21(20)18-25/h1-13,24H,14-18H2
InChIKeyDODXKOSFNQRFQD-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-4-methoxybenzenesulfonamide
CID 16890214
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]thiophene-2-sulfonamide
CID 16890206
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-methylphenyl)methanesulfonamide
CID 16890244
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 16890247
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-(2-phenylethyl)oxamide
CID 16891263
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N'-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N-propyloxamide
CID 16891220
N-[3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]propyl]-2,4-dimethoxybenzenesulfonamide
CID 16890676
N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 16890531
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]benzenesulfonamide
CID 113028143
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-N'-(2-methoxyethyl)oxamide
CID 16891227
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(2-phenylethyl)benzenesulfonamide
CID 126139757

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide (CID 16890212) is N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1ccc(N2CCc3ccccc3C2)cc1)c1ccccc1.
What is the InChIKey of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is DODXKOSFNQRFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-28(27,23-8-2-1-3-9-23)24-16-14-19-10-12-22(13-11-19)25-17-15-20-6-4-5-7-21(20)18-25/h1-13,24H,14-18H2.
What are the key properties of N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide?
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 392.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 16890212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).