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

C18H23N3O4S2 — CID 55603624

IUPAC3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H23N3O4S2/c19-26(22,23)17-7-3-8-18(13-17)27(24,25)20-10-4-11-21-12-9-15-5-1-2-6-16(15)14-21/h1-3,5-8,13,20H,4,9-12,14H2,(H2,19,22,23)
InChIKeyMAJDDPFGFVPEQV-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.06
Rot. Bonds7

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

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide (PubChem CID 55603624) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
PubChem CID55603624
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C18H23N3O4S2/c19-26(22,23)17-7-3-8-18(13-17)27(24,25)20-10-4-11-21-12-9-15-5-1-2-6-16(15)14-21/h1-3,5-8,13,20H,4,9-12,14H2,(H2,19,22,23)
InChIKeyMAJDDPFGFVPEQV-UHFFFAOYSA-N
XLogP1.06
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
2-bromo-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzenesulfonamide;hydrochloride
CID 21091779
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
CID 21092272

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide (CID 55603624) is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide?
The InChIKey is MAJDDPFGFVPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c19-26(22,23)17-7-3-8-18(13-17)27(24,25)20-10-4-11-21-12-9-15-5-1-2-6-16(15)14-21/h1-3,5-8,13,20H,4,9-12,14H2,(H2,19,22,23).
What are the key properties of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide?
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide has a molecular weight of 409.53 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55603624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).