5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide

C23H23ClN2O2S — CID 154872518

IUPAC5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(CN2CCc3ccccc3C2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C23H23ClN2O2S/c24-21-11-10-18(15-23(21)29(25,27)28)16-26-13-12-19-8-4-5-9-20(19)22(26)14-17-6-2-1-3-7-17/h1-11,15,22H,12-14,16H2,(H2,25,27,28)
InChIKeyMNFQTWRVTNZUAT-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.33
Rot. Bonds5

About 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide

5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide (PubChem CID 154872518) has the molecular formula C23H23ClN2O2S and a molecular weight of 426.97 g/mol. Its IUPAC name is 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide
PubChem CID154872518
Molecular FormulaC23H23ClN2O2S
Molecular Weight426.97 g/mol
Exact Mass426.12
IUPAC Name5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1cc(CN2CCc3ccccc3C2Cc2ccccc2)ccc1Cl
InChIInChI=1S/C23H23ClN2O2S/c24-21-11-10-18(15-23(21)29(25,27)28)16-26-13-12-19-8-4-5-9-20(19)22(26)14-17-6-2-1-3-7-17/h1-11,15,22H,12-14,16H2,(H2,25,27,28)
InChIKeyMNFQTWRVTNZUAT-UHFFFAOYSA-N
XLogP4.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide with MolForge

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Related Compounds

4-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 71908886
[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 103038322
(1R)-1-benzyl-2-cyclopropylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 97247505
1-(aminomethyl)-2-benzyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 139617023
2-benzyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 23333363
[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 105404068
N-benzyl-2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 22742744
(1S)-1-benzyl-N-ethyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 97102375
(2S)-2-amino-1-[(1R)-1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 99704618
1-[(4-methoxyphenyl)methyl]-2-propyl-3,4-dihydro-1H-isoquinoline
CID 71396455
[2-[(3-chloro-2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 102856242
(1S)-2-[(3,4-dichlorophenyl)methyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 102064325

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide (CID 154872518) is 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide is NS(=O)(=O)c1cc(CN2CCc3ccccc3C2Cc2ccccc2)ccc1Cl.
What is the InChIKey of 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide?
The InChIKey is MNFQTWRVTNZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S/c24-21-11-10-18(15-23(21)29(25,27)28)16-26-13-12-19-8-4-5-9-20(19)22(26)14-17-6-2-1-3-7-17/h1-11,15,22H,12-14,16H2,(H2,25,27,28).
What are the key properties of 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide?
5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide has a molecular weight of 426.97 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 154872518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).