2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline

C20H14N2O4S — CID 10547659

IUPAC2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C20H14N2O4S/c1-13-12-19(27(25,26)16-9-7-15(8-10-16)22(23)24)18-11-6-14-4-2-3-5-17(14)20(18)21-13/h2-12H,1H3
InChIKeyABCIJTHDZQVXBA-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.44
Rot. Bonds3

About 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline

2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline (PubChem CID 10547659) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline.

Molecular Properties

Compound Name2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline
PubChem CID10547659
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2n1
InChIInChI=1S/C20H14N2O4S/c1-13-12-19(27(25,26)16-9-7-15(8-10-16)22(23)24)18-11-6-14-4-2-3-5-17(14)20(18)21-13/h2-12H,1H3
InChIKeyABCIJTHDZQVXBA-UHFFFAOYSA-N
XLogP4.44
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.44
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)sulfonylisoquinoline
CID 154248307
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
2-(2,4-dinitrophenyl)sulfonylnaphthalene
CID 3090496
9-ethyl-3-(4-nitrophenyl)sulfonylcarbazole
CID 134312293
N-[3-(benzenesulfonyl)propyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436942
N-[4-[(2-methylbenzo[h]quinolin-4-yl)sulfamoyl]phenyl]acetamide
CID 46308052
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;hydrate
CID 170853738
chromium(3+);7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate;trihydrate
CID 170854303
2,4-dinitro-1-(4-nitrophenyl)sulfonylbenzene
CID 611987
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
2-(4-nitrophenyl)sulfonyl-1H-indole
CID 140573941
7-[(E)-2-(3-nitrophenyl)ethenyl]benzo[c]acridine
CID 6526686

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline?
The IUPAC name of 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline (CID 10547659) is 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline.
What is the SMILES notation for 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline?
The canonical SMILES for 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline is Cc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2n1.
What is the InChIKey of 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline?
The InChIKey is ABCIJTHDZQVXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-13-12-19(27(25,26)16-9-7-15(8-10-16)22(23)24)18-11-6-14-4-2-3-5-17(14)20(18)21-13/h2-12H,1H3.
What are the key properties of 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline?
2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline has a molecular weight of 378.41 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-nitrophenyl)sulfonylbenzo[h]quinoline is sourced from PubChem (CID 10547659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).