(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline

C21H15N3O6S — CID 46918843

IUPAC(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline
SMILESO=[N+]([O-])C1=Cc2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H15N3O6S/c25-23(26)17-10-12-18(13-11-17)31(29,30)22-19-9-5-4-8-16(19)14-20(24(27)28)21(22)15-6-2-1-3-7-15/h1-14,21H/t21-/m0/s1
InChIKeyAKWZCHLSCHAEHN-NRFANRHFSA-N
MW437.43 g/mol
LogP4.16
Rot. Bonds5

About (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline

(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline (PubChem CID 46918843) has the molecular formula C21H15N3O6S and a molecular weight of 437.43 g/mol. Its IUPAC name is (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline.

Molecular Properties

Compound Name(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline
PubChem CID46918843
Molecular FormulaC21H15N3O6S
Molecular Weight437.43 g/mol
Exact Mass437.07
IUPAC Name(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline
SMILESO=[N+]([O-])C1=Cc2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H15N3O6S/c25-23(26)17-10-12-18(13-11-17)31(29,30)22-19-9-5-4-8-16(19)14-20(24(27)28)21(22)15-6-2-1-3-7-15/h1-14,21H/t21-/m0/s1
InChIKeyAKWZCHLSCHAEHN-NRFANRHFSA-N
XLogP4.16
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
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

(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-2,3-dihydroquinolin-4-one
CID 10432357
2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
3,3-dimethyl-1-(4-nitrophenyl)sulfonyl-2-[3-(trifluoromethyl)phenyl]-2H-indole
CID 69453522
1-(4-methylphenyl)sulfonyl-2-phenyl-2H-quinoline
CID 10618601
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
1'-(4-nitrophenyl)sulfonylspiro[indene-1,4'-piperidine]
CID 10361799
(2S,6S)-2-methyl-4-(4-nitrophenyl)sulfonyl-6-phenylmorpholine
CID 95220723
2-(4-nitrophenyl)sulfonyl-3-(2-phenylethynyl)oxaziridine
CID 24827345
ethyl 1-(4-nitrophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 102032254
1-(4-nitrophenyl)sulfonyl-3-phenyl-1-azaspiro[4.4]nonane
CID 122222398

Frequently Asked Questions

What is the IUPAC name of (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline?
The IUPAC name of (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline (CID 46918843) is (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline.
What is the SMILES notation for (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline?
The canonical SMILES for (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline is O=[N+]([O-])C1=Cc2ccccc2N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline?
The InChIKey is AKWZCHLSCHAEHN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H15N3O6S/c25-23(26)17-10-12-18(13-11-17)31(29,30)22-19-9-5-4-8-16(19)14-20(24(27)28)21(22)15-6-2-1-3-7-15/h1-14,21H/t21-/m0/s1.
What are the key properties of (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline?
(2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline has a molecular weight of 437.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-nitro-1-(4-nitrophenyl)sulfonyl-2-phenyl-2H-quinoline is sourced from PubChem (CID 46918843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).