ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate

C22H27N3O7S — CID 23960279

IUPACethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H27N3O7S/c1-2-32-22(26)19-5-3-18(4-6-19)17-24(12-11-23-13-15-31-16-14-23)33(29,30)21-9-7-20(8-10-21)25(27)28/h3-10H,2,11-17H2,1H3
InChIKeyUHNVVRDAIYZQCE-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.29
Rot. Bonds10

About ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 23960279) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID23960279
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Nameethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H27N3O7S/c1-2-32-22(26)19-5-3-18(4-6-19)17-24(12-11-23-13-15-31-16-14-23)33(29,30)21-9-7-20(8-10-21)25(27)28/h3-10H,2,11-17H2,1H3
InChIKeyUHNVVRDAIYZQCE-UHFFFAOYSA-N
XLogP2.29
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Ethyl 4-({benzyl[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005641
[3-(Dimethylsulfamoyl)phenyl]methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 24677730
Ethyl 4-[2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethyl]benzoate
CID 71461787
(4-Nitrophenyl)methyl 4-(dimethylsulfamoyl)benzoate
CID 2410123
Ethyl 4-[(4-morpholin-4-ylphenyl)sulfamoyl]benzoate
CID 2445496
(4-Nitrophenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 3916428
Ethyl 4-({(4-methylbenzyl)[(3-nitrophenyl)sulfonyl]amino}methyl)benzoate
CID 12005644
(4-Methylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24686348
(4-Nitrophenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24980253
(4-Methoxycarbonylphenyl)methyl 4-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4669696
Benzoic acid 3-benzyl-1-(4-nitro-benzenesulfonyl)-4-oxo-azetidin-2-ylmethyl ester
CID 10672367
methyl 4-[(3S)-3-fluoro-1-(4-nitrophenyl)sulfonylpyrrolidin-3-yl]benzoate
CID 162399125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate (CID 23960279) is ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(CCN2CCOCC2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is UHNVVRDAIYZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-2-32-22(26)19-5-3-18(4-6-19)17-24(12-11-23-13-15-31-16-14-23)33(29,30)21-9-7-20(8-10-21)25(27)28/h3-10H,2,11-17H2,1H3.
What are the key properties of ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 477.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 23960279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).