N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide

C17H26N2O3S — CID 110349040

IUPACN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H](C(=O)N1CCc2ccccc2C1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-11-23(21,22)18-16(13(2)3)17(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,13,16,18H,4,9-12H2,1-3H3/t16-/m0/s1
InChIKeyJNTICQUEHDIKKA-INIZCTEOSA-N
MW338.47 g/mol
LogP1.93
Rot. Bonds6

About N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide

N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide (PubChem CID 110349040) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
PubChem CID110349040
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H](C(=O)N1CCc2ccccc2C1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-4-11-23(21,22)18-16(13(2)3)17(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,13,16,18H,4,9-12H2,1-3H3/t16-/m0/s1
InChIKeyJNTICQUEHDIKKA-INIZCTEOSA-N
XLogP1.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 110497948
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
N-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-1-oxopentan-2-yl]propane-1-sulfonamide
CID 110351767
N-butan-2-yl-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenesulfonamide
CID 109062908
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide (CID 110349040) is N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@H](C(=O)N1CCc2ccccc2C1)C(C)C.
What is the InChIKey of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide?
The InChIKey is JNTICQUEHDIKKA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-4-11-23(21,22)18-16(13(2)3)17(20)19-10-9-14-7-5-6-8-15(14)12-19/h5-8,13,16,18H,4,9-12H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide?
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide has a molecular weight of 338.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 110349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).