methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate

C17H18N2O6S — CID 100520692

IUPACmethyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-12-7-8-14(9-13(12)2)18(11-17(20)25-3)26(23,24)16-6-4-5-15(10-16)19(21)22/h4-10H,11H2,1-3H3
InChIKeyQXNKDLBRWHBYLI-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate

methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100520692) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
PubChem CID100520692
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Namemethyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-12-7-8-14(9-13(12)2)18(11-17(20)25-3)26(23,24)16-6-4-5-15(10-16)19(21)22/h4-10H,11H2,1-3H3
InChIKeyQXNKDLBRWHBYLI-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-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
methyl 2-(3,4-dimethyl-N-naphthalen-2-ylsulfonylanilino)acetate
CID 100530643
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126330359
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
ethyl 2-(2-methyl-5-nitro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523249
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138
N-(2-hydrazinyl-2-oxoethyl)-N-(3-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889987
ethyl 2-[4-(cyanomethyl)-N-(3-nitrophenyl)sulfonylanilino]acetate
CID 100522436

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate (CID 100520692) is methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate is COC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is QXNKDLBRWHBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12-7-8-14(9-13(12)2)18(11-17(20)25-3)26(23,24)16-6-4-5-15(10-16)19(21)22/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate?
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)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-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100520692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).