ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate

C14H19N3O8S — CID 91730126

IUPACethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H19N3O8S/c1-3-24-13(18)8-16(9-14(19)25-4-2)26(22,23)12-7-10(17(20)21)5-6-11(12)15/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyONXOETMMNFTXFA-UHFFFAOYSA-N
MW389.39 g/mol
LogP0.29
Rot. Bonds9

About ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 91730126) has the molecular formula C14H19N3O8S and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID91730126
Molecular FormulaC14H19N3O8S
Molecular Weight389.39 g/mol
Exact Mass389.09
IUPAC Nameethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H19N3O8S/c1-3-24-13(18)8-16(9-14(19)25-4-2)26(22,23)12-7-10(17(20)21)5-6-11(12)15/h5-7H,3-4,8-9,15H2,1-2H3
InChIKeyONXOETMMNFTXFA-UHFFFAOYSA-N
XLogP0.29
TPSA159.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
2-amino-N-methyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 62143955
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
2-[ethyl-(2-fluoro-5-nitrophenyl)sulfonylamino]acetic acid
CID 61012923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 91730126) is ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CC(=O)OCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is ONXOETMMNFTXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8S/c1-3-24-13(18)8-16(9-14(19)25-4-2)26(22,23)12-7-10(17(20)21)5-6-11(12)15/h5-7H,3-4,8-9,15H2,1-2H3.
What are the key properties of ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 389.39 g/mol, XLogP of 0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-nitrophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 91730126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).