N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

C27H40N2O4S2Si — CID 22141423

IUPACN-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)OC(CNCCOc1ccc2c(C)c(C)sc2c1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H40N2O4S2Si/c1-7-36(8-2,9-3)33-26(22-11-10-12-23(17-22)29-35(6,30)31)19-28-15-16-32-24-13-14-25-20(4)21(5)34-27(25)18-24/h10-14,17-18,26,28-29H,7-9,15-16,19H2,1-6H3
InChIKeyPAOYLSRORIKOMV-UHFFFAOYSA-N
MW548.85 g/mol
LogP6.62
Rot. Bonds14

About N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide

N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (PubChem CID 22141423) has the molecular formula C27H40N2O4S2Si and a molecular weight of 548.85 g/mol. Its IUPAC name is N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
PubChem CID22141423
Molecular FormulaC27H40N2O4S2Si
Molecular Weight548.85 g/mol
Exact Mass548.22
IUPAC NameN-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
SMILESCC[Si](CC)(CC)OC(CNCCOc1ccc2c(C)c(C)sc2c1)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C27H40N2O4S2Si/c1-7-36(8-2,9-3)33-26(22-11-10-12-23(17-22)29-35(6,30)31)19-28-15-16-32-24-13-14-25-20(4)21(5)34-27(25)18-24/h10-14,17-18,26,28-29H,7-9,15-16,19H2,1-6H3
InChIKeyPAOYLSRORIKOMV-UHFFFAOYSA-N
XLogP6.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 69349379
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 12044239
N-[2-chloro-5-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 69348614
N-[2-chloro-5-[2-(2-dibenzofuran-3-yloxyethylamino)-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 18615070
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]phenyl]methanesulfonamide
CID 15887685
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141413
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
ethyl 2-[6-[2-[[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl]acetate
CID 85337324
N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906
N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide (CID 22141423) is N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is CC[Si](CC)(CC)OC(CNCCOc1ccc2c(C)c(C)sc2c1)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
The InChIKey is PAOYLSRORIKOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4S2Si/c1-7-36(8-2,9-3)33-26(22-11-10-12-23(17-22)29-35(6,30)31)19-28-15-16-32-24-13-14-25-20(4)21(5)34-27(25)18-24/h10-14,17-18,26,28-29H,7-9,15-16,19H2,1-6H3.
What are the key properties of N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide?
N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide has a molecular weight of 548.85 g/mol, XLogP of 6.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22141423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).