N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C29H35N3O2S — CID 27420734

IUPACN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C29H35N3O2S/c1-31(2)27-14-11-24(12-15-27)29(32-18-17-23-8-4-6-10-26(23)21-32)20-30-35(33,34)28-16-13-22-7-3-5-9-25(22)19-28/h4,6,8,10-16,19,29-30H,3,5,7,9,17-18,20-21H2,1-2H3/t29-/m0/s1
InChIKeyXNYMUNKYPYBGKB-LJAQVGFWSA-N
MW489.69 g/mol
LogP4.71
Rot. Bonds7

About N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 27420734) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID27420734
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC NameN-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESCN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C29H35N3O2S/c1-31(2)27-14-11-24(12-15-27)29(32-18-17-23-8-4-6-10-26(23)21-32)20-30-35(33,34)28-16-13-22-7-3-5-9-25(22)19-28/h4,6,8,10-16,19,29-30H,3,5,7,9,17-18,20-21H2,1-2H3/t29-/m0/s1
InChIKeyXNYMUNKYPYBGKB-LJAQVGFWSA-N
XLogP4.71
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 54.71
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

4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 27420650
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27420723
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498461
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43956689
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 43956494
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 71803721
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 27420602
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 27420734) is N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCCC3)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is XNYMUNKYPYBGKB-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-31(2)27-14-11-24(12-15-27)29(32-18-17-23-8-4-6-10-26(23)21-32)20-30-35(33,34)28-16-13-22-7-3-5-9-25(22)19-28/h4,6,8,10-16,19,29-30H,3,5,7,9,17-18,20-21H2,1-2H3/t29-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 489.69 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 27420734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).