ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

C24H24N2O7S — CID 46371574

IUPACethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O7S/c1-3-33-24(27)20-11-7-18(8-12-20)16-25(17-19-9-13-22(32-2)14-10-19)34(30,31)23-6-4-5-21(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeyMYAIUJFEHKCWCO-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.17
Rot. Bonds10

About ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 46371574) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID46371574
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Nameethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O7S/c1-3-33-24(27)20-11-7-18(8-12-20)16-25(17-19-9-13-22(32-2)14-10-19)34(30,31)23-6-4-5-21(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3
InChIKeyMYAIUJFEHKCWCO-UHFFFAOYSA-N
XLogP4.17
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 126479524
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 18678869
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
[4-[(4-ethylphenyl)methyl-methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288740
(4-ethylphenyl) 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 16959285
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
N,N-bis[(4-methoxyphenyl)methyl]-3-nitro-4-phosphanylbenzenesulfonamide
CID 170368358
ethyl 4-[[(4-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 5323291
2-(4-methoxybenzoyl)oxyethyl-bis[(2-methylphenyl)methyl]azanium;3-nitrobenzenesulfonate
CID 19774325

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 46371574) is ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is MYAIUJFEHKCWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-3-33-24(27)20-11-7-18(8-12-20)16-25(17-19-9-13-22(32-2)14-10-19)34(30,31)23-6-4-5-21(15-23)26(28)29/h4-15H,3,16-17H2,1-2H3.
What are the key properties of ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 484.53 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 46371574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).