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

C23H22N2O3S — CID 16930795

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c1
InChIInChI=1S/C23H22N2O3S/c1-17-6-5-7-19(14-17)23(26)24-21-11-10-18-12-13-25(16-20(18)15-21)29(27,28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,24,26)
InChIKeyPVUCHUGVPUIVJB-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.99
Rot. Bonds4

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

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide (PubChem CID 16930795) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
PubChem CID16930795
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c1
InChIInChI=1S/C23H22N2O3S/c1-17-6-5-7-19(14-17)23(26)24-21-11-10-18-12-13-25(16-20(18)15-21)29(27,28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,24,26)
InChIKeyPVUCHUGVPUIVJB-UHFFFAOYSA-N
XLogP3.99
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dimethylbenzamide
CID 16930767
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methyl-4-nitrobenzamide
CID 16930728
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
2-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930116
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-bromobenzamide
CID 16930774
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide (CID 16930795) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)c1.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide?
The InChIKey is PVUCHUGVPUIVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-17-6-5-7-19(14-17)23(26)24-21-11-10-18-12-13-25(16-20(18)15-21)29(27,28)22-8-3-2-4-9-22/h2-11,14-15H,12-13,16H2,1H3,(H,24,26).
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide has a molecular weight of 406.51 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide is sourced from PubChem (CID 16930795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).