N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide

C21H22N2O2S — CID 42428409

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N2O2S/c24-26(25,21-10-9-17-5-1-3-7-19(17)15-21)22-12-14-23-13-11-18-6-2-4-8-20(18)16-23/h1-10,15,22H,11-14,16H2
InChIKeyJJATYNYRWCJMRM-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.18
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide (PubChem CID 42428409) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide
PubChem CID42428409
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C21H22N2O2S/c24-26(25,21-10-9-17-5-1-3-7-19(17)15-21)22-12-14-23-13-11-18-6-2-4-8-20(18)16-23/h1-10,15,22H,11-14,16H2
InChIKeyJJATYNYRWCJMRM-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide (CID 42428409) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide is O=S(=O)(NCCN1CCc2ccccc2C1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide?
The InChIKey is JJATYNYRWCJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-26(25,21-10-9-17-5-1-3-7-19(17)15-21)22-12-14-23-13-11-18-6-2-4-8-20(18)16-23/h1-10,15,22H,11-14,16H2.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide has a molecular weight of 366.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 42428409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).