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

C18H26N2O3S — CID 16930858

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCCC3)cc2C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)20-11-10-14-8-9-17(12-16(14)13-20)19-18(21)15-6-4-3-5-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,19,21)
InChIKeyDRRSJWJELMDCTP-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.91
Rot. Bonds4

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

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide (PubChem CID 16930858) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
PubChem CID16930858
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
SMILESCCS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCCC3)cc2C1
InChIInChI=1S/C18H26N2O3S/c1-2-24(22,23)20-11-10-14-8-9-17(12-16(14)13-20)19-18(21)15-6-4-3-5-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,19,21)
InChIKeyDRRSJWJELMDCTP-UHFFFAOYSA-N
XLogP2.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexanecarboxamide
CID 16930140
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942958
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide
CID 16942823
N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxolane-2-carboxamide
CID 24791865
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897
2-(4-ethoxyphenoxy)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930954
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-thiophen-2-ylacetamide
CID 16930865
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)cyclopentanecarboxamide
CID 110461340
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide (CID 16930858) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide is CCS(=O)(=O)N1CCc2ccc(NC(=O)C3CCCCC3)cc2C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide?
The InChIKey is DRRSJWJELMDCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-24(22,23)20-11-10-14-8-9-17(12-16(14)13-20)19-18(21)15-6-4-3-5-7-15/h8-9,12,15H,2-7,10-11,13H2,1H3,(H,19,21).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)cyclohexanecarboxamide has a molecular weight of 350.48 g/mol, XLogP of 2.91, 4 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)cyclohexanecarboxamide is sourced from PubChem (CID 16930858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).