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

C21H29N3O2S — CID 57390335

IUPACN-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESNCCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O2S/c22-13-6-15-24(27(25,26)21-10-2-1-3-11-21)16-7-14-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18,22H2
InChIKeyAUUJDSNHSKQDHS-UHFFFAOYSA-N
MW387.55 g/mol
LogP2.47
Rot. Bonds9

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

N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (PubChem CID 57390335) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
PubChem CID57390335
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide
SMILESNCCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H29N3O2S/c22-13-6-15-24(27(25,26)21-10-2-1-3-11-21)16-7-14-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18,22H2
InChIKeyAUUJDSNHSKQDHS-UHFFFAOYSA-N
XLogP2.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide (CID 57390335) is N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is NCCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
The InChIKey is AUUJDSNHSKQDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c22-13-6-15-24(27(25,26)21-10-2-1-3-11-21)16-7-14-23-17-12-19-8-4-5-9-20(19)18-23/h1-5,8-11H,6-7,12-18,22H2.
What are the key properties of N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide?
N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 57390335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).