N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide

C18H21Cl2N3O2S — CID 67457253

IUPACN-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCN)c2)C1
InChIInChI=1S/C18H21Cl2N3O2S/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)26(24,25)22-6-5-21/h2-4,7-9,16,22H,5-6,10-11,21H2,1H3
InChIKeySJPQDWDYQFUSBW-UHFFFAOYSA-N
MW414.36 g/mol
LogP2.81
Rot. Bonds5

About N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide

N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide (PubChem CID 67457253) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
PubChem CID67457253
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC NameN-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCN)c2)C1
InChIInChI=1S/C18H21Cl2N3O2S/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)26(24,25)22-6-5-21/h2-4,7-9,16,22H,5-6,10-11,21H2,1H3
InChIKeySJPQDWDYQFUSBW-UHFFFAOYSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide (CID 67457253) is N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCN)c2)C1.
What is the InChIKey of N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
The InChIKey is SJPQDWDYQFUSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-23-10-16(15-8-13(19)9-18(20)17(15)11-23)12-3-2-4-14(7-12)26(24,25)22-6-5-21/h2-4,7-9,16,22H,5-6,10-11,21H2,1H3.
What are the key properties of N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide?
N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide has a molecular weight of 414.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 67457253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).