methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate

C17H16N2O8S — CID 100529386

IUPACmethyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)CN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O8S/c1-26-16(20)11-18(14-5-3-4-12(10-14)17(21)27-2)28(24,25)15-8-6-13(7-9-15)19(22)23/h3-10H,11H2,1-2H3
InChIKeyODWWIXDMBGFSFJ-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.75
Rot. Bonds7

About methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate

methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate (PubChem CID 100529386) has the molecular formula C17H16N2O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
PubChem CID100529386
Molecular FormulaC17H16N2O8S
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Namemethyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
SMILESCOC(=O)CN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O8S/c1-26-16(20)11-18(14-5-3-4-12(10-14)17(21)27-2)28(24,25)15-8-6-13(7-9-15)19(22)23/h3-10H,11H2,1-2H3
InChIKeyODWWIXDMBGFSFJ-UHFFFAOYSA-N
XLogP1.75
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.75
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

methyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529375
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
methyl 2-(3-bromo-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50890869
methyl 2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetate
CID 27014139
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate (CID 100529386) is methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate is COC(=O)CN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is ODWWIXDMBGFSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O8S/c1-26-16(20)11-18(14-5-3-4-12(10-14)17(21)27-2)28(24,25)15-8-6-13(7-9-15)19(22)23/h3-10H,11H2,1-2H3.
What are the key properties of methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate?
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 408.39 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 100529386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).