methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate

C15H12ClFN2O6S — CID 50893192

IUPACmethyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(10-6-7-12(17)11(16)8-10)26(23,24)14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3
InChIKeyDDQCIMNRUXWXMV-UHFFFAOYSA-N
MW402.79 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate

methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate (PubChem CID 50893192) has the molecular formula C15H12ClFN2O6S and a molecular weight of 402.79 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
PubChem CID50893192
Molecular FormulaC15H12ClFN2O6S
Molecular Weight402.79 g/mol
Exact Mass402.01
IUPAC Namemethyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(10-6-7-12(17)11(16)8-10)26(23,24)14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3
InChIKeyDDQCIMNRUXWXMV-UHFFFAOYSA-N
XLogP2.76
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 52.76
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'}

Analyze methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
N-(3-chloro-4-fluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 1310867
methyl 2-(2,4-dimethoxy-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 997555
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
2-(4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 50890619
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)acetic acid
CID 50895119
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
propan-2-yl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890075
N-(2-hydrazinyl-2-oxoethyl)-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 50889864

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate (CID 50893192) is methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate is COC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is DDQCIMNRUXWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(10-6-7-12(17)11(16)8-10)26(23,24)14-5-3-2-4-13(14)19(21)22/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate?
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 402.79 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50893192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).