ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate

C18H20N2O7S — CID 100527321

IUPACethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O7S/c1-4-27-18(21)12-19(16-11-13(2)5-10-17(16)26-3)28(24,25)15-8-6-14(7-9-15)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyKSEUPYHZHLTIPV-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.67
Rot. Bonds8

About ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate

ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100527321) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
PubChem CID100527321
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Nameethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N2O7S/c1-4-27-18(21)12-19(16-11-13(2)5-10-17(16)26-3)28(24,25)15-8-6-14(7-9-15)20(22)23/h5-11H,4,12H2,1-3H3
InChIKeyKSEUPYHZHLTIPV-UHFFFAOYSA-N
XLogP2.67
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxy-5-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517701
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
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
2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetate
CID 2273005
ethyl 3-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-4-methylbenzoate
CID 100529557
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
ethyl 2-(2,5-dimethoxy-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100531956
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate (CID 100527321) is ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is KSEUPYHZHLTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-4-27-18(21)12-19(16-11-13(2)5-10-17(16)26-3)28(24,25)15-8-6-14(7-9-15)20(22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate?
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 408.43 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100527321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).