methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

C26H26N4O8S — CID 6512634

IUPACmethyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H26N4O8S/c1-36-26(31)21-6-2-20(3-7-21)18-38-23-9-4-19(5-10-23)17-27-28-24-11-8-22(30(32)33)16-25(24)39(34,35)29-12-14-37-15-13-29/h2-11,16-17,28H,12-15,18H2,1H3/b27-17-
InChIKeyUYKLPQQETSNEMK-PKAZHMFMSA-N
MW554.58 g/mol
LogP3.43
Rot. Bonds10

About methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 6512634) has the molecular formula C26H26N4O8S and a molecular weight of 554.58 g/mol. Its IUPAC name is methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID6512634
Molecular FormulaC26H26N4O8S
Molecular Weight554.58 g/mol
Exact Mass554.15
IUPAC Namemethyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C26H26N4O8S/c1-36-26(31)21-6-2-20(3-7-21)18-38-23-9-4-19(5-10-23)17-27-28-24-11-8-22(30(32)33)16-25(24)39(34,35)29-12-14-37-15-13-29/h2-11,16-17,28H,12-15,18H2,1H3/b27-17-
InChIKeyUYKLPQQETSNEMK-PKAZHMFMSA-N
XLogP3.43
TPSA149.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

N-[(4-ethylphenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3320010
N-(benzylideneamino)-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 5176460
2-morpholin-4-ylsulfonyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 4285928
4-methoxy-2-[[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3464213
N-[(3,4-dichlorophenyl)methylideneamino]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 3310986
2-morpholin-4-ylsulfonyl-4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]aniline
CID 42995165
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
2-[(E)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 135678967
2-morpholin-4-ylsulfonyl-4-nitro-N-[(2-nitrophenyl)methylideneamino]aniline
CID 3910260
2-[[2-[(2Z)-2-[(4-methoxycarbonylphenyl)methylidene]hydrazinyl]-5-nitrophenyl]sulfonylamino]benzoic acid
CID 6535450
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
N-[(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 5059307

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 6512634) is methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is UYKLPQQETSNEMK-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H26N4O8S/c1-36-26(31)21-6-2-20(3-7-21)18-38-23-9-4-19(5-10-23)17-27-28-24-11-8-22(30(32)33)16-25(24)39(34,35)29-12-14-37-15-13-29/h2-11,16-17,28H,12-15,18H2,1H3/b27-17-.
What are the key properties of methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 554.58 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(Z)-[(2-morpholin-4-ylsulfonyl-4-nitrophenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6512634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).