N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

C20H27N3O2S — CID 57393876

IUPACN-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESNCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c21-12-16-23(26(24,25)20-9-2-1-3-10-20)14-6-13-22-15-11-18-7-4-5-8-19(18)17-22/h1-5,7-10H,6,11-17,21H2
InChIKeyVDCHBUUTTZTTDX-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.08
Rot. Bonds8

About N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide

N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 57393876) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID57393876
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESNCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N3O2S/c21-12-16-23(26(24,25)20-9-2-1-3-10-20)14-6-13-22-15-11-18-7-4-5-8-19(18)17-22/h1-5,7-10H,6,11-17,21H2
InChIKeyVDCHBUUTTZTTDX-UHFFFAOYSA-N
XLogP2.08
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 57393876) is N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is NCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is VDCHBUUTTZTTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c21-12-16-23(26(24,25)20-9-2-1-3-10-20)14-6-13-22-15-11-18-7-4-5-8-19(18)17-22/h1-5,7-10H,6,11-17,21H2.
What are the key properties of N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 373.52 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 57393876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).