N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide

C27H33N3O2S — CID 43956689

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H33N3O2S/c1-20-9-10-21(2)27(17-20)33(31,32)28-18-26(23-11-13-25(14-12-23)29(3)4)30-16-15-22-7-5-6-8-24(22)19-30/h5-14,17,26,28H,15-16,18-19H2,1-4H3
InChIKeyKXVCWTHJXRKYGB-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.45
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 43956689) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
PubChem CID43956689
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C27H33N3O2S/c1-20-9-10-21(2)27(17-20)33(31,32)28-18-26(23-11-13-25(14-12-23)29(3)4)30-16-15-22-7-5-6-8-24(22)19-30/h5-14,17,26,28H,15-16,18-19H2,1-4H3
InChIKeyKXVCWTHJXRKYGB-UHFFFAOYSA-N
XLogP4.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962721
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498461
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27420734
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 27420650
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 27420602
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43957235
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962689
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,4-dimethylbenzenesulfonamide
CID 35608543

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide (CID 43956689) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCC(c2ccc(N(C)C)cc2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is KXVCWTHJXRKYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-20-9-10-21(2)27(17-20)33(31,32)28-18-26(23-11-13-25(14-12-23)29(3)4)30-16-15-22-7-5-6-8-24(22)19-30/h5-14,17,26,28H,15-16,18-19H2,1-4H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 463.65 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 43956689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).