methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

C24H24N2O8S — CID 126479524

IUPACmethyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O8S/c1-32-22-12-9-18(13-23(22)33-2)16-25(15-17-7-10-19(11-8-17)24(27)34-3)35(30,31)21-6-4-5-20(14-21)26(28)29/h4-14H,15-16H2,1-3H3
InChIKeyWENHTWPTMZVEPM-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.79
Rot. Bonds10

About methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate

methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (PubChem CID 126479524) has the molecular formula C24H24N2O8S and a molecular weight of 500.53 g/mol. Its IUPAC name is methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
PubChem CID126479524
Molecular FormulaC24H24N2O8S
Molecular Weight500.53 g/mol
Exact Mass500.13
IUPAC Namemethyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H24N2O8S/c1-32-22-12-9-18(13-23(22)33-2)16-25(15-17-7-10-19(11-8-17)24(27)34-3)35(30,31)21-6-4-5-20(14-21)26(28)29/h4-14H,15-16H2,1-3H3
InChIKeyWENHTWPTMZVEPM-UHFFFAOYSA-N
XLogP3.79
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.79
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-[[(4-methoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371574
ethyl 4-[[(2,6-dichlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate
CID 46371274
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
CID 42841781
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 46771921
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
methyl 3-[2-(4-methoxyphenyl)ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 18678869
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
N-hydroxy-3-[(4-nitrophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanamide
CID 10526332
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate (CID 126479524) is methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is WENHTWPTMZVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8S/c1-32-22-12-9-18(13-23(22)33-2)16-25(15-17-7-10-19(11-8-17)24(27)34-3)35(30,31)21-6-4-5-20(14-21)26(28)29/h4-14H,15-16H2,1-3H3.
What are the key properties of methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate?
methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 500.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,4-dimethoxyphenyl)methyl-(3-nitrophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 126479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).