5-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2-(Ethylsulfonyl)Benzenamine

CAS: 1220039-24-6 | C17H20N2O2S

Loading 3D structure...

CAS Registry Number: 1220039-24-6

Molecular Formula: C17H20N2O2S

Molecular Mass: 316.43 g/mol

5-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2-(Ethylsulfonyl)Benzenamine

Benzenamine, 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)-

5-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)benzenamine

CCS(=O)(=O)c1ccc(N2CCc3ccccc3C2)cc1N

InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	316.43 g/mol	CAS Common Chemistry
	316.4260000000001 g/mol	RDKit
	316.12454888 g/mol	RDKit
Canonical SMILES	O=S(=O)(C1=CC=C(C=C1N)N2CC=3C=CC=CC3CC2)CC	CAS Common Chemistry
InChI	InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=DHNXUIBDBLXWOI-UHFFFAOYSA-N	CAS Common Chemistry
Name	5-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)benzenamine	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	63.400000000000006 Å²	RDKit
LogP	2.6250999999999998	RDKit
Molar Refractivity	89.77720000000005	RDKit