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

C23H26FN3O2S — CID 29342488

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O2S/c1-26-13-6-11-22(26)23(27-14-12-18-7-2-3-8-19(18)16-27)15-25-30(28,29)17-20-9-4-5-10-21(20)24/h2-11,13,23,25H,12,14-17H2,1H3/t23-/m0/s1
InChIKeyZUTVFPUCUJXMBI-QHCPKHFHSA-N
MW427.55 g/mol
LogP3.38
Rot. Bonds7

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide (PubChem CID 29342488) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
PubChem CID29342488
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C23H26FN3O2S/c1-26-13-6-11-22(26)23(27-14-12-18-7-2-3-8-19(18)16-27)15-25-30(28,29)17-20-9-4-5-10-21(20)24/h2-11,13,23,25H,12,14-17H2,1H3/t23-/m0/s1
InChIKeyZUTVFPUCUJXMBI-QHCPKHFHSA-N
XLogP3.38
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,5-difluorobenzenesulfonamide
CID 29342233
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 29342391
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
1-(4-fluorophenyl)-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 29342184
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29342845
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2,6-dimethoxybenzamide
CID 29340799
N'-(2-chlorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29343623
1-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]methanesulfonamide
CID 16933401
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]ethanesulfonamide
CID 94060161
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 29343456
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 29343422
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide (CID 29342488) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide is Cn1cccc1[C@H](CNS(=O)(=O)Cc1ccccc1F)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide?
The InChIKey is ZUTVFPUCUJXMBI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-26-13-6-11-22(26)23(27-14-12-18-7-2-3-8-19(18)16-27)15-25-30(28,29)17-20-9-4-5-10-21(20)24/h2-11,13,23,25H,12,14-17H2,1H3/t23-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide has a molecular weight of 427.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(2-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 29342488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).