ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate

C17H18N2O6S — CID 50889932

IUPACethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6S/c1-3-25-17(20)12-18(14-8-6-7-13(2)11-14)26(23,24)16-10-5-4-9-15(16)19(21)22/h4-11H,3,12H2,1-2H3
InChIKeyZMHLBBUKAVNMLI-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.66
Rot. Bonds7

About ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate

ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50889932) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50889932
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Nameethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O6S/c1-3-25-17(20)12-18(14-8-6-7-13(2)11-14)26(23,24)16-10-5-4-9-15(16)19(21)22/h4-11H,3,12H2,1-2H3
InChIKeyZMHLBBUKAVNMLI-UHFFFAOYSA-N
XLogP2.66
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889940
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
ethyl 2-(N-naphthalen-2-ylsulfonyl-3-nitroanilino)acetate
CID 100533956
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864
ethyl 2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890111
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50889932) is ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is ZMHLBBUKAVNMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-3-25-17(20)12-18(14-8-6-7-13(2)11-14)26(23,24)16-10-5-4-9-15(16)19(21)22/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 378.41 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50889932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).