4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one

C15H20N2O3S — CID 166253725

IUPAC4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one
SMILESCCS(=O)(=O)CC(C)NCc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N2O3S/c1-3-21(19,20)10-11(2)16-8-12-9-17-15(18)14-7-5-4-6-13(12)14/h4-7,9,11,16H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyCLNKNWQDDYSYOO-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.44
Rot. Bonds6

About 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one

4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one (PubChem CID 166253725) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one
PubChem CID166253725
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one
SMILESCCS(=O)(=O)CC(C)NCc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H20N2O3S/c1-3-21(19,20)10-11(2)16-8-12-9-17-15(18)14-7-5-4-6-13(12)14/h4-7,9,11,16H,3,8,10H2,1-2H3,(H,17,18)
InChIKeyCLNKNWQDDYSYOO-UHFFFAOYSA-N
XLogP1.44
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1H-indol-3-ylmethyl)butan-2-amine
CID 92864086
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
1-ethylsulfonyl-N-(pyridin-2-ylmethyl)propan-2-amine
CID 115626100
N-[[2-(difluoromethoxy)phenyl]methyl]-1-ethylsulfonylpropan-2-amine
CID 115626137
1-(1H-indol-3-ylmethylamino)ethanesulfonic acid
CID 177255984
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
4-[[3-hydroxybutyl(methyl)amino]methyl]-2H-isoquinolin-1-one
CID 166265205
1-(4-fluorophenyl)-N-(1H-indol-3-ylmethyl)propan-2-amine
CID 60958104
4-[1-(2-hydroxypropylamino)ethyl]-2H-isoquinolin-1-one
CID 154929357
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
1-ethylsulfonyl-N-[(1-methylpyrrol-3-yl)methyl]propan-2-amine
CID 115867956
4-[(butan-2-ylamino)methyl]-1H-quinolin-2-one
CID 63553516

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one (CID 166253725) is 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one is CCS(=O)(=O)CC(C)NCc1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one?
The InChIKey is CLNKNWQDDYSYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-21(19,20)10-11(2)16-8-12-9-17-15(18)14-7-5-4-6-13(12)14/h4-7,9,11,16H,3,8,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one?
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one has a molecular weight of 308.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166253725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).