N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide

C26H15N5O7S — CID 102360948

IUPACN-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C26H15N5O7S/c27-15-18(16-28)23-14-21(38-25-4-2-1-3-22(23)25)11-7-17-5-8-19(9-6-17)29-39(36,37)26-12-10-20(30(32)33)13-24(26)31(34)35/h1-14,29H/b11-7+
InChIKeyBRWNYSUMTMEZEY-YRNVUSSQSA-N
MW541.50 g/mol
LogP5.09
Rot. Bonds7

About N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide

N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide (PubChem CID 102360948) has the molecular formula C26H15N5O7S and a molecular weight of 541.50 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide
PubChem CID102360948
Molecular FormulaC26H15N5O7S
Molecular Weight541.50 g/mol
Exact Mass541.07
IUPAC NameN-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide
SMILESN#CC(C#N)=C1C=C(/C=C/c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)Oc2ccccc21
InChIInChI=1S/C26H15N5O7S/c27-15-18(16-28)23-14-21(38-25-4-2-1-3-22(23)25)11-7-17-5-8-19(9-6-17)29-39(36,37)26-12-10-20(30(32)33)13-24(26)31(34)35/h1-14,29H/b11-7+
InChIKeyBRWNYSUMTMEZEY-YRNVUSSQSA-N
XLogP5.09
TPSA189.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379398
N-(4-methyl-2-oxo-2H-chromen-7-yl)-2,4-dinitrobenzenesulfonamide
CID 102201205
4-Nitro-n-(9h-xanthen-9-yl)benzenesulfonamide
CID 233010
2-nitro-N-(9H-xanthen-9-yl)benzenesulfonamide
CID 344005
4-[3-(4-nitrophenyl)-4H-chromen-2-yl]benzenesulfonamide
CID 142639552
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
4-(2-methylphenoxy)-N-(3-nitrophenyl)benzenesulfonamide
CID 3513747
N-(2-methyl-5-nitrophenyl)-4-phenoxybenzenesulfonamide
CID 7573996
N-[4-(2-cyano-4-nitrophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 9107537
4-amino-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
CID 10570565
4-amino-5-methyl-2-nitro-N-(2-oxochromen-3-yl)benzenesulfonamide
CID 10643177
4-(2-cyano-4-nitrophenoxy)-N-(4-methoxyphenyl)benzenesulfonamide
CID 25335074

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide?
The IUPAC name of N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide (CID 102360948) is N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide is N#CC(C#N)=C1C=C(/C=C/c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)Oc2ccccc21.
What is the InChIKey of N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide?
The InChIKey is BRWNYSUMTMEZEY-YRNVUSSQSA-N. The full InChI is InChI=1S/C26H15N5O7S/c27-15-18(16-28)23-14-21(38-25-4-2-1-3-22(23)25)11-7-17-5-8-19(9-6-17)29-39(36,37)26-12-10-20(30(32)33)13-24(26)31(34)35/h1-14,29H/b11-7+.
What are the key properties of N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide?
N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide has a molecular weight of 541.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[4-(dicyanomethylidene)chromen-2-yl]ethenyl]phenyl]-2,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 102360948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).