N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide

C22H30N2O3S — CID 21092272

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18(2)27-21-9-11-22(12-10-21)28(25,26)23-14-5-6-15-24-16-13-19-7-3-4-8-20(19)17-24/h3-4,7-12,18,23H,5-6,13-17H2,1-2H3
InChIKeyVLAVIOOGHNJXMB-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.59
Rot. Bonds9

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 21092272) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID21092272
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H30N2O3S/c1-18(2)27-21-9-11-22(12-10-21)28(25,26)23-14-5-6-15-24-16-13-19-7-3-4-8-20(19)17-24/h3-4,7-12,18,23H,5-6,13-17H2,1-2H3
InChIKeyVLAVIOOGHNJXMB-UHFFFAOYSA-N
XLogP3.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
2-butyl-3,4-dihydro-1H-isoquinoline;ethyl-methylidene-oxo-(4-propan-2-yloxyphenyl)-λ6-sulfane
CID 143182434
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-methoxybenzenesulfonamide;hydrochloride
CID 21092261
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzenesulfonamide
CID 35391328
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 21092347
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfamoyl]phenyl]acetamide
CID 42428482
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 123271986
2,6-dichloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzenesulfonamide;hydrochloride
CID 69017720
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(trifluoromethyl)benzenesulfonamide
CID 21092268
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]thiophene-2-sulfonamide
CID 58859301

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide (CID 21092272) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)NCCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is VLAVIOOGHNJXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-18(2)27-21-9-11-22(12-10-21)28(25,26)23-14-5-6-15-24-16-13-19-7-3-4-8-20(19)17-24/h3-4,7-12,18,23H,5-6,13-17H2,1-2H3.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 402.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 21092272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).