N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide

C22H26N4O2S — CID 25008326

IUPACN-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H26N4O2S/c1-2-29(27,28)25-19-7-3-5-17(13-19)15-26-12-10-20(16-26)24-22-8-4-6-18-14-23-11-9-21(18)22/h3-9,11,13-14,20,24-25H,2,10,12,15-16H2,1H3/t20-/m1/s1
InChIKeyCNFJHJMGGNMYDX-HXUWFJFHSA-N
MW410.54 g/mol
LogP3.68
Rot. Bonds7

About N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide

N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 25008326) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
PubChem CID25008326
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1
InChIInChI=1S/C22H26N4O2S/c1-2-29(27,28)25-19-7-3-5-17(13-19)15-26-12-10-20(16-26)24-22-8-4-6-18-14-23-11-9-21(18)22/h3-9,11,13-14,20,24-25H,2,10,12,15-16H2,1H3/t20-/m1/s1
InChIKeyCNFJHJMGGNMYDX-HXUWFJFHSA-N
XLogP3.68
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide (CID 25008326) is N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2CC[C@@H](Nc3cccc4cnccc34)C2)c1.
What is the InChIKey of N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is CNFJHJMGGNMYDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-2-29(27,28)25-19-7-3-5-17(13-19)15-26-12-10-20(16-26)24-22-8-4-6-18-14-23-11-9-21(18)22/h3-9,11,13-14,20,24-25H,2,10,12,15-16H2,1H3/t20-/m1/s1.
What are the key properties of N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 25008326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).