N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C21H22N6O5S — CID 93057868

IUPACN-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H22N6O5S/c1-16(17-2-4-18(5-3-17)25-9-8-22-15-25)23-24-20-7-6-19(14-21(20)27(28)29)33(30,31)26-10-12-32-13-11-26/h2-9,14-15,24H,10-13H2,1H3/b23-16+
InChIKeyXIBAOWGBPUNURV-XQNSMLJCSA-N
MW470.51 g/mol
LogP2.64
Rot. Bonds7

About N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 93057868) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID93057868
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC NameN-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESC/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H22N6O5S/c1-16(17-2-4-18(5-3-17)25-9-8-22-15-25)23-24-20-7-6-19(14-21(20)27(28)29)33(30,31)26-10-12-32-13-11-26/h2-9,14-15,24H,10-13H2,1H3/b23-16+
InChIKeyXIBAOWGBPUNURV-XQNSMLJCSA-N
XLogP2.64
TPSA131.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
N-[(Z)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-morpholin-4-ylsulfonylbenzamide
CID 6092193
4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3282087
N-[1-(4-morpholin-4-ylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 5035188
N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9060765
N-(5-methylhexan-2-ylideneamino)-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 3986579
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 6270425
2-morpholin-4-ylsulfonyl-4-nitro-N-(1-pyridin-4-ylethylideneamino)aniline
CID 4239689
2-morpholin-4-ylsulfonyl-4-nitro-N-[(Z)-1-pyridin-4-ylethylideneamino]aniline
CID 6045628
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
ethyl 2,4-dimethyl-5-[C-methyl-N-(4-morpholin-4-ylsulfonyl-2-nitroanilino)carbonimidoyl]-1H-pyrrole-3-carboxylate
CID 5238261
N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 7529719

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 93057868) is N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is C/C(=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is XIBAOWGBPUNURV-XQNSMLJCSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-16(17-2-4-18(5-3-17)25-9-8-22-15-25)23-24-20-7-6-19(14-21(20)27(28)29)33(30,31)26-10-12-32-13-11-26/h2-9,14-15,24H,10-13H2,1H3/b23-16+.
What are the key properties of N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 470.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 93057868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).