1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one

C17H20ClN3O3S2 — CID 152580674

IUPAC1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N
InChIInChI=1S/C17H20ClN3O3S2/c1-25-8-6-14(22)12-5-7-21(17(12)19)26(23,24)15-4-2-3-11-9-20-10-13(18)16(11)15/h2-4,9-10,12,17H,5-8,19H2,1H3/t12?,17-/m0/s1
InChIKeyYTKBKKAIVAKBLJ-TYJDENFWSA-N
MW413.95 g/mol
LogP2.51
Rot. Bonds6

About 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one

1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one (PubChem CID 152580674) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one
PubChem CID152580674
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC Name1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N
InChIInChI=1S/C17H20ClN3O3S2/c1-25-8-6-14(22)12-5-7-21(17(12)19)26(23,24)15-4-2-3-11-9-20-10-13(18)16(11)15/h2-4,9-10,12,17H,5-8,19H2,1H3/t12?,17-/m0/s1
InChIKeyYTKBKKAIVAKBLJ-TYJDENFWSA-N
XLogP2.51
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one with MolForge

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Related Compounds

1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-2-[2-(2-methoxyethoxy)ethoxy]ethanone
CID 152631878
[1-(4-chloroisoquinolin-5-yl)sulfonylpiperidin-2-yl]methanamine
CID 67243949
(3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine;dihydrochloride
CID 67524094
bis((3S)-1-(4-chloroisoquinolin-5-yl)sulfonyl-N-methylpyrrolidin-3-amine);hydrochloride
CID 172708331
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl N-[(3R)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-N-methylcarbamate
CID 67245481
2-amino-1-[(5R)-5-methyl-4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 155519769
tert-butyl N-[2-[[(3S)-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243828
tert-butyl N-[2-[[1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 67243830
1-(4-butylsulfanylisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243652
1-[5-(4-fluoroisoquinolin-5-yl)sulfonyl-6-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]ethanone
CID 146621170
4-fluoro-5-[[(7S)-7-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
CID 162660364

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one (CID 152580674) is 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)C1CCN(S(=O)(=O)c2cccc3cncc(Cl)c23)[C@@H]1N.
What is the InChIKey of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is YTKBKKAIVAKBLJ-TYJDENFWSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-25-8-6-14(22)12-5-7-21(17(12)19)26(23,24)15-4-2-3-11-9-20-10-13(18)16(11)15/h2-4,9-10,12,17H,5-8,19H2,1H3/t12?,17-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one?
1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 413.95 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-1-(4-chloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 152580674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).