5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one

C13H14ClN3O3S — CID 67242547

IUPAC5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1
InChIInChI=1S/C13H14ClN3O3S/c14-10-6-16-13(18)9-2-1-3-11(12(9)10)21(19,20)17-5-4-8(15)7-17/h1-3,6,8H,4-5,7,15H2,(H,16,18)/t8-/m0/s1
InChIKeyPIHHOGQNYJMNHH-QMMMGPOBSA-N
MW327.79 g/mol
LogP0.90
Rot. Bonds2

About 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one

5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one (PubChem CID 67242547) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
PubChem CID67242547
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
SMILESN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1
InChIInChI=1S/C13H14ClN3O3S/c14-10-6-16-13(18)9-2-1-3-11(12(9)10)21(19,20)17-5-4-8(15)7-17/h1-3,6,8H,4-5,7,15H2,(H,16,18)/t8-/m0/s1
InChIKeyPIHHOGQNYJMNHH-QMMMGPOBSA-N
XLogP0.90
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
(3S)-1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine
CID 94340426
4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243952
1-(2,6-dichlorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119971606
1-(2-iodophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 165111775
1-(2-chlorophenyl)sulfonylpiperidin-3-amine
CID 43123365
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
1-(2-chlorophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959822
1-(4-bromo-1-methoxyisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67243171
1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67242904
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonylisoquinolin-4-ol
CID 67243692

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one?
The IUPAC name of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one (CID 67242547) is 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one is N[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Cl)c23)C1.
What is the InChIKey of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one?
The InChIKey is PIHHOGQNYJMNHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c14-10-6-16-13(18)9-2-1-3-11(12(9)10)21(19,20)17-5-4-8(15)7-17/h1-3,6,8H,4-5,7,15H2,(H,16,18)/t8-/m0/s1.
What are the key properties of 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one?
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one has a molecular weight of 327.79 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 67242547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).