benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

C23H22N2O4S — CID 16930748

IUPACbenzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)OCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c26-23(29-17-18-7-3-1-4-8-18)24-21-12-11-19-13-14-25(16-20(19)15-21)30(27,28)22-9-5-2-6-10-22/h1-12,15H,13-14,16-17H2,(H,24,26)
InChIKeyCPJKSPWTGMJVEK-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.18
Rot. Bonds5

About benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (PubChem CID 16930748) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
PubChem CID16930748
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Namebenzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESO=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)OCc1ccccc1
InChIInChI=1S/C23H22N2O4S/c26-23(29-17-18-7-3-1-4-8-18)24-21-12-11-19-13-14-25(16-20(19)15-21)30(27,28)22-9-5-2-6-10-22/h1-12,15H,13-14,16-17H2,(H,24,26)
InChIKeyCPJKSPWTGMJVEK-UHFFFAOYSA-N
XLogP4.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-phenoxyacetamide
CID 16930705
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenoxy)acetamide
CID 16930802
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930795
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(3-chlorophenoxy)acetamide
CID 16930814
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
CID 16926497

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The IUPAC name of benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (CID 16930748) is benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The canonical SMILES for benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The InChIKey is CPJKSPWTGMJVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c26-23(29-17-18-7-3-1-4-8-18)24-21-12-11-19-13-14-25(16-20(19)15-21)30(27,28)22-9-5-2-6-10-22/h1-12,15H,13-14,16-17H2,(H,24,26).
What are the key properties of benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate has a molecular weight of 422.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is sourced from PubChem (CID 16930748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).