N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

C18H19N3O5S — CID 1320248

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c1-27(25,26)20(16-7-4-8-17(11-16)21(23)24)13-18(22)19-10-9-14-5-2-3-6-15(14)12-19/h2-8,11H,9-10,12-13H2,1H3
InChIKeyOVPJIOJKPAVPCZ-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.95
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (PubChem CID 1320248) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
PubChem CID1320248
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5S/c1-27(25,26)20(16-7-4-8-17(11-16)21(23)24)13-18(22)19-10-9-14-5-2-3-6-15(14)12-19/h2-8,11H,9-10,12-13H2,1H3
InChIKeyOVPJIOJKPAVPCZ-UHFFFAOYSA-N
XLogP1.95
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
CID 1000778
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1006875
N~2~-(methylsulfonyl)-N~2~-(3-nitrophenyl)-N~1~-(2-phenylethyl)glycinamide
CID 2176116
N~1~,N~1~-dimethyl-N~2~-[(4-methylphenyl)sulfonyl]-N~2~-(3-nitrophenyl)glycinamide
CID 2199717
Cambridge id 7165229
CID 2928865
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-phenylmethanesulfonamide
CID 701634
N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-N-(2,5-dimethylphenyl)methanesulfonamide
CID 1000508
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 1145374
N-(2-methyl-5-nitrophenyl)-N-[2-oxo-2-(piperidin-1-yl)ethyl]methanesulfonamide
CID 1307382
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-(2-phenylethyl)methanesulfonamide
CID 1021966
N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)methanesulfonamide
CID 1160768
N-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-oxoethyl)-N-(2-ethylphenyl)methanesulfonamide
CID 1085935

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide (CID 1320248) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
The InChIKey is OVPJIOJKPAVPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-27(25,26)20(16-7-4-8-17(11-16)21(23)24)13-18(22)19-10-9-14-5-2-3-6-15(14)12-19/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide has a molecular weight of 389.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 1320248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).