2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide

C24H19N3O5S — CID 29195167

IUPAC2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2c1
InChIInChI=1S/C24H19N3O5S/c1-15-3-12-23-21(13-15)22(14-16(2)25-23)24(28)26-17-4-8-19(9-5-17)33(31,32)20-10-6-18(7-11-20)27(29)30/h3-14H,1-2H3,(H,26,28)
InChIKeyUMVKNRJQVQIVBT-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.84
Rot. Bonds5

About 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide

2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide (PubChem CID 29195167) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
PubChem CID29195167
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2c1
InChIInChI=1S/C24H19N3O5S/c1-15-3-12-23-21(13-15)22(14-16(2)25-23)24(28)26-17-4-8-19(9-5-17)33(31,32)20-10-6-18(7-11-20)27(29)30/h3-14H,1-2H3,(H,26,28)
InChIKeyUMVKNRJQVQIVBT-UHFFFAOYSA-N
XLogP4.84
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.84
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

2,6-dimethyl-N-[4-(2-methylpropanoylamino)phenyl]quinoline-4-carboxamide
CID 36556980
N-[4-[4-[(2,6-dimethylquinolin-4-yl)amino]phenyl]sulfonylphenyl]acetamide
CID 146541441
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
6-fluoro-N-(2-hydroxy-4-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108802569
6-fluoro-N-(2-hydroxy-5-nitrophenyl)-2-methylquinoline-4-carboxamide
CID 108789694
2-methyl-6-nitro-N-propylquinoline-4-carboxamide
CID 110489389
N-(4-ethylsulfonylphenyl)-2-methylquinoline-4-carboxamide
CID 42021503
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2,6-dimethylquinoline-4-carboxamide
CID 55947949
6-fluoro-2-methyl-N-(4-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 108802533
2-methyl-6-nitroquinoline-4-carboxamide
CID 22397065
2,6-dimethyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 18277170

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide (CID 29195167) is 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide is Cc1ccc2nc(C)cc(C(=O)Nc3ccc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c2c1.
What is the InChIKey of 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide?
The InChIKey is UMVKNRJQVQIVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-15-3-12-23-21(13-15)22(14-16(2)25-23)24(28)26-17-4-8-19(9-5-17)33(31,32)20-10-6-18(7-11-20)27(29)30/h3-14H,1-2H3,(H,26,28).
What are the key properties of 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide?
2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[4-(4-nitrophenyl)sulfonylphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 29195167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).