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

C14H20N2O4S — CID 16930887

IUPACethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)CC)CC2
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)15-13-6-5-11-7-8-16(10-12(11)9-13)21(18,19)4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,15,17)
InChIKeyGEQLEVOXPWIMFW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.96
Rot. Bonds4

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

ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate (PubChem CID 16930887) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
PubChem CID16930887
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
SMILESCCOC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)CC)CC2
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)15-13-6-5-11-7-8-16(10-12(11)9-13)21(18,19)4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,15,17)
InChIKeyGEQLEVOXPWIMFW-UHFFFAOYSA-N
XLogP1.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16931048
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)cyclohexanecarboxamide
CID 16930858
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dimethylbenzamide
CID 16930897
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propylbenzamide
CID 16930884
2-(3,4-dimethoxyphenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930922
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-thiophen-2-ylacetamide
CID 16930865
benzyl N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
CID 16930748
ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461753
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-naphthalen-2-yloxyacetamide
CID 16930830
3,4,5-triethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931041

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The IUPAC name of ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate (CID 16930887) is ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate.
What is the SMILES notation for ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The canonical SMILES for ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate is CCOC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)CC)CC2.
What is the InChIKey of ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
The InChIKey is GEQLEVOXPWIMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-20-14(17)15-13-6-5-11-7-8-16(10-12(11)9-13)21(18,19)4-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,15,17).
What are the key properties of ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate?
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate has a molecular weight of 312.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate is sourced from PubChem (CID 16930887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).