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

C23H26FN3O2S — CID 29342391

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C23H26FN3O2S/c1-17-14-20(9-10-21(17)24)30(28,29)25-15-23(22-8-5-12-26(22)2)27-13-11-18-6-3-4-7-19(18)16-27/h3-10,12,14,23,25H,11,13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyNXUCYBHURCSQPW-QHCPKHFHSA-N
MW427.55 g/mol
LogP3.55
Rot. Bonds6

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 29342391) 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]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID29342391
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]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)ccc1F
InChIInChI=1S/C23H26FN3O2S/c1-17-14-20(9-10-21(17)24)30(28,29)25-15-23(22-8-5-12-26(22)2)27-13-11-18-6-3-4-7-19(18)16-27/h3-10,12,14,23,25H,11,13,15-16H2,1-2H3/t23-/m0/s1
InChIKeyNXUCYBHURCSQPW-QHCPKHFHSA-N
XLogP3.55
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.55
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]-1-(2-fluorophenyl)methanesulfonamide
CID 29342488
4-fluoro-N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 90496301
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18577861
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 29341074
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 30607022
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)propyl]-3-fluorobenzenesulfonamide
CID 134006875
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 27420650
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 16933373
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]-2-fluorophenyl]acetamide
CID 16933381

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]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 29342391) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC[C@@H](c2cccn2C)N2CCc3ccccc3C2)ccc1F.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is NXUCYBHURCSQPW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-17-14-20(9-10-21(17)24)30(28,29)25-15-23(22-8-5-12-26(22)2)27-13-11-18-6-3-4-7-19(18)16-27/h3-10,12,14,23,25H,11,13,15-16H2,1-2H3/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]-4-fluoro-3-methylbenzenesulfonamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 427.55 g/mol, XLogP of 3.55, 6 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]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 29342391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).