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

C22H26N4O2S — CID 68816511

IUPAC1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCC(c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)S(N)(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-16(29(23,27)28)18-5-2-4-17(12-18)14-26-11-9-20(15-26)25-22-7-3-6-19-13-24-10-8-21(19)22/h2-8,10,12-13,16,20,25H,9,11,14-15H2,1H3,(H2,23,27,28)
InChIKeyBLPFEECBOOFOLC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.27
Rot. Bonds6

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

1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide (PubChem CID 68816511) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
PubChem CID68816511
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
SMILESCC(c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)S(N)(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-16(29(23,27)28)18-5-2-4-17(12-18)14-26-11-9-20(15-26)25-22-7-3-6-19-13-24-10-8-21(19)22/h2-8,10,12-13,16,20,25H,9,11,14-15H2,1H3,(H2,23,27,28)
InChIKeyBLPFEECBOOFOLC-UHFFFAOYSA-N
XLogP3.27
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
CID 58024882
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
N-[1-(3-methylbutyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 71425512
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
2-[6-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]indol-1-yl]acetaldehyde;methanamine
CID 143919541
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
N-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The IUPAC name of 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide (CID 68816511) is 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide is CC(c1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)S(N)(=O)=O.
What is the InChIKey of 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
The InChIKey is BLPFEECBOOFOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-16(29(23,27)28)18-5-2-4-17(12-18)14-26-11-9-20(15-26)25-22-7-3-6-19-13-24-10-8-21(19)22/h2-8,10,12-13,16,20,25H,9,11,14-15H2,1H3,(H2,23,27,28).
What are the key properties of 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide?
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 68816511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).