4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide

C19H21ClN2O3S — CID 2231339

IUPAC4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3
InChIKeySFRSMWKDVQZNNH-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.94
Rot. Bonds5

About 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide (PubChem CID 2231339) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
PubChem CID2231339
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
SMILESCCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3
InChIKeySFRSMWKDVQZNNH-UHFFFAOYSA-N
XLogP2.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide (CID 2231339) is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide is CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
The InChIKey is SFRSMWKDVQZNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-22(26(24,25)18-9-7-17(20)8-10-18)14-19(23)21-12-11-15-5-3-4-6-16(15)13-21/h3-10H,2,11-14H2,1H3.
What are the key properties of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide?
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide has a molecular weight of 392.91 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 2231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).