4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

C15H19N3O3S — CID 11950765

IUPAC4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C15H19N3O3S/c1-17(2)11-7-8-18(10-11)22(20,21)14-9-16-15(19)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeySCTRJSHSPLGROY-NSHDSACASA-N
MW321.40 g/mol
LogP0.85
Rot. Bonds3

About 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (PubChem CID 11950765) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
PubChem CID11950765
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN(C)[C@H]1CCN(S(=O)(=O)c2c[nH]c(=O)c3ccccc23)C1
InChIInChI=1S/C15H19N3O3S/c1-17(2)11-7-8-18(10-11)22(20,21)14-9-16-15(19)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,19)/t11-/m0/s1
InChIKeySCTRJSHSPLGROY-NSHDSACASA-N
XLogP0.85
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyridin-2-one
CID 63174689
4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242815
4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
1-oxo-2H-isoquinoline-4-sulfonyl chloride
CID 86598072
1-[2-fluoro-4-(2-methylphenyl)phenyl]sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 143369490
4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243952
1-[(2-hydrazinyl-3-pyridinyl)sulfonyl]-N,N-dimethylpyrrolidin-3-amine
CID 63541851
1-(2-amino-4-bromophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 63164439
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (CID 11950765) is 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is CN(C)[C@H]1CCN(S(=O)(=O)c2c[nH]c(=O)c3ccccc23)C1.
What is the InChIKey of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The InChIKey is SCTRJSHSPLGROY-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-17(2)11-7-8-18(10-11)22(20,21)14-9-16-15(19)13-6-4-3-5-12(13)14/h3-6,9,11H,7-8,10H2,1-2H3,(H,16,19)/t11-/m0/s1.
What are the key properties of 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one has a molecular weight of 321.40 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 11950765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).