methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

C20H22N2O8S — CID 100541205

IUPACmethyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H22N2O8S/c1-6-9-21(31(26,27)19-10-14(22(24)25)8-7-13(19)2)16-12-18(29-4)17(28-3)11-15(16)20(23)30-5/h6-8,10-12H,1,9H2,2-5H3
InChIKeyUZWSSZRIKWEFBX-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.09
Rot. Bonds9

About methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate

methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (PubChem CID 100541205) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
PubChem CID100541205
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Namemethyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
SMILESC=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C20H22N2O8S/c1-6-9-21(31(26,27)19-10-14(22(24)25)8-7-13(19)2)16-12-18(29-4)17(28-3)11-15(16)20(23)30-5/h6-8,10-12H,1,9H2,2-5H3
InChIKeyUZWSSZRIKWEFBX-UHFFFAOYSA-N
XLogP3.09
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(2-methoxy-5-nitrophenyl)-2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 100539771
methyl 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
N-(3,4-dimethoxyphenyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 100537791
N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
3-chloro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100513696
3-fluoro-4-methoxy-N-(2-methoxy-5-nitrophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100545305
methyl 2-chloro-5-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529138
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate (CID 100541205) is methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
The InChIKey is UZWSSZRIKWEFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-6-9-21(31(26,27)19-10-14(22(24)25)8-7-13(19)2)16-12-18(29-4)17(28-3)11-15(16)20(23)30-5/h6-8,10-12H,1,9H2,2-5H3.
What are the key properties of methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate?
methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate has a molecular weight of 450.47 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(2-methyl-5-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate is sourced from PubChem (CID 100541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).