N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide

C21H26N2O3S — CID 16930884

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-5-16-6-8-18(9-7-16)21(24)22-20-11-10-17-12-13-23(15-19(17)14-20)27(25,26)4-2/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
InChIKeyHHRXFMAOBIBKQP-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.60
Rot. Bonds6

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide (PubChem CID 16930884) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
PubChem CID16930884
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
SMILESCCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-5-16-6-8-18(9-7-16)21(24)22-20-11-10-17-12-13-23(15-19(17)14-20)27(25,26)4-2/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)
InChIKeyHHRXFMAOBIBKQP-UHFFFAOYSA-N
XLogP3.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.60
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]-4-propylbenzamide
CID 16930505
3,4-difluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931046
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
4-propyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926642
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16930858
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-butoxybenzamide
CID 16930710

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide (CID 16930884) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide is CCCc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)CC)CC3)cc1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide?
The InChIKey is HHRXFMAOBIBKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-5-16-6-8-18(9-7-16)21(24)22-20-11-10-17-12-13-23(15-19(17)14-20)27(25,26)4-2/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide is sourced from PubChem (CID 16930884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).