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

C15H12Cl2N2O6S — CID 100523624

IUPACmethyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12Cl2N2O6S/c1-25-15(20)9-18(10-5-6-13(16)14(17)8-10)26(23,24)12-4-2-3-11(7-12)19(21)22/h2-8H,9H2,1H3
InChIKeyXMUOGMOXHMIMIQ-UHFFFAOYSA-N
MW419.24 g/mol
LogP3.27
Rot. Bonds6

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

methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100523624) has the molecular formula C15H12Cl2N2O6S and a molecular weight of 419.24 g/mol. Its IUPAC name is methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
PubChem CID100523624
Molecular FormulaC15H12Cl2N2O6S
Molecular Weight419.24 g/mol
Exact Mass417.98
IUPAC Namemethyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12Cl2N2O6S/c1-25-15(20)9-18(10-5-6-13(16)14(17)8-10)26(23,24)12-4-2-3-11(7-12)19(21)22/h2-8H,9H2,1H3
InChIKeyXMUOGMOXHMIMIQ-UHFFFAOYSA-N
XLogP3.27
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.27
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-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692
methyl 2-(3,5-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50891954
methyl 2-(4-chloro-N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50890323
methyl 2-(N-(3,4-dichlorophenyl)sulfonylanilino)acetate
CID 50889553
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891171
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
methyl 3-[(2-methoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529386
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
methyl 2-[(3-nitrophenyl)sulfonyl-propylamino]acetate
CID 61072138

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate (CID 100523624) is methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate is COC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is XMUOGMOXHMIMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O6S/c1-25-15(20)9-18(10-5-6-13(16)14(17)8-10)26(23,24)12-4-2-3-11(7-12)19(21)22/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate?
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 419.24 g/mol, XLogP of 3.27, 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-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100523624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).