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

C26H30FN3O3S — CID 27420602

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H30FN3O3S/c1-29(2)23-11-8-20(9-12-23)24(30-15-14-19-6-4-5-7-21(19)18-30)17-28-34(31,32)26-16-22(27)10-13-25(26)33-3/h4-13,16,24,28H,14-15,17-18H2,1-3H3/t24-/m1/s1
InChIKeyNJKDDYMMJHAWQN-XMMPIXPASA-N
MW483.61 g/mol
LogP3.98
Rot. Bonds8

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 27420602) has the molecular formula C26H30FN3O3S and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID27420602
Molecular FormulaC26H30FN3O3S
Molecular Weight483.61 g/mol
Exact Mass483.20
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C26H30FN3O3S/c1-29(2)23-11-8-20(9-12-23)24(30-15-14-19-6-4-5-7-21(19)18-30)17-28-34(31,32)26-16-22(27)10-13-25(26)33-3/h4-13,16,24,28H,14-15,17-18H2,1-3H3/t24-/m1/s1
InChIKeyNJKDDYMMJHAWQN-XMMPIXPASA-N
XLogP3.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 43956689
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498461
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-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 30717717
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 7498118
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dimethoxybenzamide
CID 43956260
5-fluoro-2-methoxy-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30835930
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 29342233
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 30673567

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 27420602) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is NJKDDYMMJHAWQN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30FN3O3S/c1-29(2)23-11-8-20(9-12-23)24(30-15-14-19-6-4-5-7-21(19)18-30)17-28-34(31,32)26-16-22(27)10-13-25(26)33-3/h4-13,16,24,28H,14-15,17-18H2,1-3H3/t24-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide has a molecular weight of 483.61 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 27420602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).