N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide

C18H26N2O5S — CID 167767367

IUPACN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
SMILESCCS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(OC)CCOCC2)C1
InChIInChI=1S/C18H26N2O5S/c1-3-26(22,23)20-10-7-15-14(13-20)5-4-6-16(15)19-17(21)18(24-2)8-11-25-12-9-18/h4-6H,3,7-13H2,1-2H3,(H,19,21)
InChIKeyDLVJKFRHHOZUCI-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.53
Rot. Bonds5

About N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide

N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide (PubChem CID 167767367) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
PubChem CID167767367
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
SMILESCCS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(OC)CCOCC2)C1
InChIInChI=1S/C18H26N2O5S/c1-3-26(22,23)20-10-7-15-14(13-20)5-4-6-16(15)19-17(21)18(24-2)8-11-25-12-9-18/h4-6H,3,7-13H2,1-2H3,(H,19,21)
InChIKeyDLVJKFRHHOZUCI-UHFFFAOYSA-N
XLogP1.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide?
The IUPAC name of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide (CID 167767367) is N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide.
What is the SMILES notation for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide?
The canonical SMILES for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide is CCS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(OC)CCOCC2)C1.
What is the InChIKey of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide?
The InChIKey is DLVJKFRHHOZUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-3-26(22,23)20-10-7-15-14(13-20)5-4-6-16(15)19-17(21)18(24-2)8-11-25-12-9-18/h4-6H,3,7-13H2,1-2H3,(H,19,21).
What are the key properties of N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide?
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide has a molecular weight of 382.48 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide is sourced from PubChem (CID 167767367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).