4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

C22H18N4O5S — CID 4911163

IUPAC4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O5S/c27-22-18(12-17-5-1-2-6-21(17)24-22)15-25(14-16-4-3-11-23-13-16)32(30,31)20-9-7-19(8-10-20)26(28)29/h1-13H,14-15H2,(H,24,27)
InChIKeyTVKPSNPXSOEXLJ-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.22
Rot. Bonds7

About 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide

4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 4911163) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID4911163
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Name4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESO=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O5S/c27-22-18(12-17-5-1-2-6-21(17)24-22)15-25(14-16-4-3-11-23-13-16)32(30,31)20-9-7-19(8-10-20)26(28)29/h1-13H,14-15H2,(H,24,27)
InChIKeyTVKPSNPXSOEXLJ-UHFFFAOYSA-N
XLogP3.22
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155537916
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611
4-[(3-nitrophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 4560041
4-[(3-nitrophenyl)sulfonylamino]-N-pyridin-3-ylbenzamide
CID 4596338
N-[4-[(2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]phenyl]acetamide
CID 4870978
4-chloro-N-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 4871357
(R)-2-(4-nitrophenylsulfonamido-N-(pyridin-3-ylmethyl))-Nhydroxy-3-methylbutanamide
CID 10364088
(E)-N-[6-[4-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155521647
(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
CID 155522530
(E)-N-[3-[3-(phenylsulfamoyl)phenyl]propyl]-3-pyridin-3-ylprop-2-enamide
CID 155524021
(E)-N-[5-[3-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155539825
(E)-N-[5-[4-(phenylsulfamoyl)phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
CID 155540057

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 4911163) is 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is O=c1[nH]c2ccccc2cc1CN(Cc1cccnc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is TVKPSNPXSOEXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c27-22-18(12-17-5-1-2-6-21(17)24-22)15-25(14-16-4-3-11-23-13-16)32(30,31)20-9-7-19(8-10-20)26(28)29/h1-13H,14-15H2,(H,24,27).
What are the key properties of 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide?
4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 450.48 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4911163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).