N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide

C26H28N4O6S — CID 90229642

IUPACN-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
SMILESCN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C26H28N4O6S/c1-28-23-11-10-22(18-21(23)9-12-26(28)31)36-17-5-15-29(16-13-20-6-4-14-27-19-20)37(34,35)25-8-3-2-7-24(25)30(32)33/h2-4,6-8,10-11,14,18-19H,5,9,12-13,15-17H2,1H3
InChIKeyNMHBEZYTSZCHDW-UHFFFAOYSA-N
MW524.60 g/mol
LogP3.60
Rot. Bonds11

About N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide

N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide (PubChem CID 90229642) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
PubChem CID90229642
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC NameN-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
SMILESCN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C26H28N4O6S/c1-28-23-11-10-22(18-21(23)9-12-26(28)31)36-17-5-15-29(16-13-20-6-4-14-27-19-20)37(34,35)25-8-3-2-7-24(25)30(32)33/h2-4,6-8,10-11,14,18-19H,5,9,12-13,15-17H2,1H3
InChIKeyNMHBEZYTSZCHDW-UHFFFAOYSA-N
XLogP3.60
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The IUPAC name of N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide (CID 90229642) is N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide is CN1C(=O)CCc2cc(OCCCN(CCc3cccnc3)S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
The InChIKey is NMHBEZYTSZCHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S/c1-28-23-11-10-22(18-21(23)9-12-26(28)31)36-17-5-15-29(16-13-20-6-4-14-27-19-20)37(34,35)25-8-3-2-7-24(25)30(32)33/h2-4,6-8,10-11,14,18-19H,5,9,12-13,15-17H2,1H3.
What are the key properties of N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide?
N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide has a molecular weight of 524.60 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)oxy]propyl]-2-nitro-N-(2-pyridin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 90229642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).