4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

C14H16BrN3O3S — CID 67243952

IUPAC4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1
InChIInChI=1S/C14H16BrN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyYXMHWYZZBDHZGR-VIFPVBQESA-N
MW386.27 g/mol
LogP1.27
Rot. Bonds3

About 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one

4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (PubChem CID 67243952) has the molecular formula C14H16BrN3O3S and a molecular weight of 386.27 g/mol. Its IUPAC name is 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
PubChem CID67243952
Molecular FormulaC14H16BrN3O3S
Molecular Weight386.27 g/mol
Exact Mass385.01
IUPAC Name4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
SMILESCN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1
InChIInChI=1S/C14H16BrN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19)/t9-/m0/s1
InChIKeyYXMHWYZZBDHZGR-VIFPVBQESA-N
XLogP1.27
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-5-[3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67243195
4-bromo-5-[3-(furan-2-ylmethylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242495
4-bromo-5-[(3R)-3-[furan-2-yl(methyl)amino]pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one
CID 67242815
5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-chloro-2H-isoquinolin-1-one
CID 67242547
1-(2,4-dibromophenyl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300248
(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
N-methyl-1-naphthalen-1-ylsulfonylpiperidin-3-amine;hydrochloride
CID 120714484
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
N-methyl-1-(2,3,4-trifluorophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 120706957
1-(3-bromothiophen-2-yl)sulfonyl-N-methylpyrrolidin-3-amine
CID 115300299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one (CID 67243952) is 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is CN[C@H]1CCN(S(=O)(=O)c2cccc3c(=O)[nH]cc(Br)c23)C1.
What is the InChIKey of 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
The InChIKey is YXMHWYZZBDHZGR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrN3O3S/c1-16-9-5-6-18(8-9)22(20,21)12-4-2-3-10-13(12)11(15)7-17-14(10)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one?
4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one has a molecular weight of 386.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]sulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67243952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).