N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C24H30FN3O3S — CID 55610726

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30FN3O3S/c1-2-21(27-14-11-18-7-3-4-8-20(18)17-27)16-26-24(29)19-9-10-22(25)23(15-19)32(30,31)28-12-5-6-13-28/h3-4,7-10,15,21H,2,5-6,11-14,16-17H2,1H3,(H,26,29)
InChIKeyQKSJGUMIMYANQY-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.18
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55610726) has the molecular formula C24H30FN3O3S and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55610726
Molecular FormulaC24H30FN3O3S
Molecular Weight459.59 g/mol
Exact Mass459.20
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C24H30FN3O3S/c1-2-21(27-14-11-18-7-3-4-8-20(18)17-27)16-26-24(29)19-9-10-22(25)23(15-19)32(30,31)28-12-5-6-13-28/h3-4,7-10,15,21H,2,5-6,11-14,16-17H2,1H3,(H,26,29)
InChIKeyQKSJGUMIMYANQY-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
4-fluoro-N-(2-hydroxypropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856177
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42957081
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55774834
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-ethylphenyl)-4-fluorobenzamide
CID 3526073
1-(benzenesulfonyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]piperidine-4-carboxamide
CID 46414357
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
CID 46414327
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661
4-fluoro-N-[(2R)-pentan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37031936

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55610726) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CCC(CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QKSJGUMIMYANQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3S/c1-2-21(27-14-11-18-7-3-4-8-20(18)17-27)16-26-24(29)19-9-10-22(25)23(15-19)32(30,31)28-12-5-6-13-28/h3-4,7-10,15,21H,2,5-6,11-14,16-17H2,1H3,(H,26,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 459.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55610726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).