N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide

C27H33FN4O3S — CID 19764634

IUPACN-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
SMILESCC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3S/c1-21(33)32(25-9-7-24(28)8-10-25)16-4-15-31-17-12-22(13-18-31)20-30(2)36(34,35)27-6-3-5-23-19-29-14-11-26(23)27/h3,5-11,14,19,22H,4,12-13,15-18,20H2,1-2H3
InChIKeyNYNUOJPAJJPIKT-UHFFFAOYSA-N
MW512.65 g/mol
LogP4.15
Rot. Bonds9

About N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide

N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide (PubChem CID 19764634) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
PubChem CID19764634
Molecular FormulaC27H33FN4O3S
Molecular Weight512.65 g/mol
Exact Mass512.23
IUPAC NameN-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
SMILESCC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3S/c1-21(33)32(25-9-7-24(28)8-10-25)16-4-15-31-17-12-22(13-18-31)20-30(2)36(34,35)27-6-3-5-23-19-29-14-11-26(23)27/h3,5-11,14,19,22H,4,12-13,15-18,20H2,1-2H3
InChIKeyNYNUOJPAJJPIKT-UHFFFAOYSA-N
XLogP4.15
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide with MolForge

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Related Compounds

N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 19764606
1-(4-fluorophenyl)-4-[(1-isoquinolin-5-ylsulfonylpiperidin-4-yl)methyl-methylamino]butan-1-one;dihydrochloride
CID 139614671
N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 70203779
1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine
CID 25450190
N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
CID 19764628
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
CID 19796387
5-[(4-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393194
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide (CID 19764634) is N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide is CC(=O)N(CCCN1CCC(CN(C)S(=O)(=O)c2cccc3cnccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide?
The InChIKey is NYNUOJPAJJPIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-21(33)32(25-9-7-24(28)8-10-25)16-4-15-31-17-12-22(13-18-31)20-30(2)36(34,35)27-6-3-5-23-19-29-14-11-26(23)27/h3,5-11,14,19,22H,4,12-13,15-18,20H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide?
N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide has a molecular weight of 512.65 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 19764634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).