N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide

C19H21FN2O3S — CID 95196405

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)N(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O3S/c1-14(22(26(2,24)25)18-9-5-8-17(20)12-18)19(23)21-11-10-15-6-3-4-7-16(15)13-21/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyAQSRAVXXEJVRLZ-AWEZNQCLSA-N
MW376.45 g/mol
LogP2.57
Rot. Bonds4

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide (PubChem CID 95196405) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
PubChem CID95196405
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
SMILESC[C@@H](C(=O)N1CCc2ccccc2C1)N(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C19H21FN2O3S/c1-14(22(26(2,24)25)18-9-5-8-17(20)12-18)19(23)21-11-10-15-6-3-4-7-16(15)13-21/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyAQSRAVXXEJVRLZ-AWEZNQCLSA-N
XLogP2.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
N-(3-fluorophenyl)-N-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95196387
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 132654483
1-[(2R)-2-(3-fluoro-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 95195755
N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-(3-fluorophenyl)-N-[2-oxo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]methanesulfonamide
CID 157011299
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 132664033
N-butan-2-yl-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 53288474
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286
2-(3-fluoro-N-methylsulfonylanilino)-N-(3-fluorophenyl)propanamide
CID 53288513
(2S)-2-(3-fluoro-N-methylsulfonylanilino)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 125076618

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide (CID 95196405) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide is C[C@@H](C(=O)N1CCc2ccccc2C1)N(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide?
The InChIKey is AQSRAVXXEJVRLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-14(22(26(2,24)25)18-9-5-8-17(20)12-18)19(23)21-11-10-15-6-3-4-7-16(15)13-21/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide has a molecular weight of 376.45 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 95196405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).