N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide

C23H28N4O2S — CID 58024882

IUPACN-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(CN2CCC(Nc3cccc4cnccc34)C2)ccc1C
InChIInChI=1S/C23H28N4O2S/c1-3-30(28,29)26-23-13-18(8-7-17(23)2)15-27-12-10-20(16-27)25-22-6-4-5-19-14-24-11-9-21(19)22/h4-9,11,13-14,20,25-26H,3,10,12,15-16H2,1-2H3
InChIKeyGXFZEUOELLVCKL-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.99
Rot. Bonds7

About N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide

N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide (PubChem CID 58024882) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
PubChem CID58024882
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(CN2CCC(Nc3cccc4cnccc34)C2)ccc1C
InChIInChI=1S/C23H28N4O2S/c1-3-30(28,29)26-23-13-18(8-7-17(23)2)15-27-12-10-20(16-27)25-22-6-4-5-19-14-24-11-9-21(19)22/h4-9,11,13-14,20,25-26H,3,10,12,15-16H2,1-2H3
InChIKeyGXFZEUOELLVCKL-UHFFFAOYSA-N
XLogP3.99
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
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-methoxy-3-nitrophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 90152292
N-[(3R)-1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 59799777
N-[1-[(4-cyclopropylsulfanylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 57479975

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide?
The IUPAC name of N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide (CID 58024882) is N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide.
What is the SMILES notation for N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide?
The canonical SMILES for N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(CN2CCC(Nc3cccc4cnccc34)C2)ccc1C.
What is the InChIKey of N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide?
The InChIKey is GXFZEUOELLVCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-3-30(28,29)26-23-13-18(8-7-17(23)2)15-27-12-10-20(16-27)25-22-6-4-5-19-14-24-11-9-21(19)22/h4-9,11,13-14,20,25-26H,3,10,12,15-16H2,1-2H3.
What are the key properties of N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide?
N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide has a molecular weight of 424.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenyl]ethanesulfonamide is sourced from PubChem (CID 58024882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).