ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate

C20H22N2O8S — CID 100529557

IUPACethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
SMILESCCOC(=O)CN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8S/c1-4-29-19(23)13-21(18-12-15(7-6-14(18)3)20(24)30-5-2)31(27,28)17-10-8-16(9-11-17)22(25)26/h6-12H,4-5,13H2,1-3H3
InChIKeySDLXMKNKXIRBSU-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.84
Rot. Bonds9

About ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate

ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate (PubChem CID 100529557) has the molecular formula C20H22N2O8S and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
PubChem CID100529557
Molecular FormulaC20H22N2O8S
Molecular Weight450.47 g/mol
Exact Mass450.11
IUPAC Nameethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
SMILESCCOC(=O)CN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8S/c1-4-29-19(23)13-21(18-12-15(7-6-14(18)3)20(24)30-5-2)31(27,28)17-10-8-16(9-11-17)22(25)26/h6-12H,4-5,13H2,1-3H3
InChIKeySDLXMKNKXIRBSU-UHFFFAOYSA-N
XLogP2.84
TPSA133.12 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 ≤ 52.84
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 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl 2-(N-(3-chloro-4-methoxyphenyl)sulfonyl-2-methyl-5-nitroanilino)acetate
CID 100513871
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100527987
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
ethyl 3-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]benzoate
CID 100529425
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate (CID 100529557) is ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate is CCOC(=O)CN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate?
The InChIKey is SDLXMKNKXIRBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S/c1-4-29-19(23)13-21(18-12-15(7-6-14(18)3)20(24)30-5-2)31(27,28)17-10-8-16(9-11-17)22(25)26/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate?
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate has a molecular weight of 450.47 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate is sourced from PubChem (CID 100529557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).