methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate

C17H18N2O6S — CID 50894197

IUPACmethyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
SMILESCOC(=O)CN(c1ccc([N+](=O)[O-])cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-4-7-15(8-5-12)26(23,24)18(11-17(20)25-3)16-9-6-14(19(21)22)10-13(16)2/h4-10H,11H2,1-3H3
InChIKeyWGXZLXKISKLPBF-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate

methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate (PubChem CID 50894197) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
PubChem CID50894197
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
SMILESCOC(=O)CN(c1ccc([N+](=O)[O-])cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18N2O6S/c1-12-4-7-15(8-5-12)26(23,24)18(11-17(20)25-3)16-9-6-14(19(21)22)10-13(16)2/h4-10H,11H2,1-3H3
InChIKeyWGXZLXKISKLPBF-UHFFFAOYSA-N
XLogP2.58
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.58
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

methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
2-(2-methoxy-N-(4-methylphenyl)sulfonyl-5-nitroanilino)acetic acid
CID 28590072
methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
ethyl 2-(2-methoxy-5-methyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100527321
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 1312620
2-(4-chloro-2-methyl-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100527380
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-[(4-methylphenyl)sulfonyl-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]amino]acetate
CID 23238804

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate (CID 50894197) is methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate is COC(=O)CN(c1ccc([N+](=O)[O-])cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate?
The InChIKey is WGXZLXKISKLPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12-4-7-15(8-5-12)26(23,24)18(11-17(20)25-3)16-9-6-14(19(21)22)10-13(16)2/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate?
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate has a molecular weight of 378.41 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate is sourced from PubChem (CID 50894197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).