methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate

C16H14Cl2N2O6S — CID 100540372

IUPACmethyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H14Cl2N2O6S/c1-10-6-7-11(20(22)23)8-14(10)27(24,25)19(9-15(21)26-2)13-5-3-4-12(17)16(13)18/h3-8H,9H2,1-2H3
InChIKeyBKGKWBPTNYQYMS-UHFFFAOYSA-N
MW433.27 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate

methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate (PubChem CID 100540372) has the molecular formula C16H14Cl2N2O6S and a molecular weight of 433.27 g/mol. Its IUPAC name is methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
PubChem CID100540372
Molecular FormulaC16H14Cl2N2O6S
Molecular Weight433.27 g/mol
Exact Mass431.99
IUPAC Namemethyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
SMILESCOC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H14Cl2N2O6S/c1-10-6-7-11(20(22)23)8-14(10)27(24,25)19(9-15(21)26-2)13-5-3-4-12(17)16(13)18/h3-8H,9H2,1-2H3
InChIKeyBKGKWBPTNYQYMS-UHFFFAOYSA-N
XLogP3.58
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 53.58
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 3-[(2-methoxy-2-oxoethyl)-(2-methyl-5-nitrophenyl)sulfonylamino]-2-methylbenzoate
CID 100539883
ethyl 2-(2-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100536678
2-(3-chloro-2-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100538838
2-(2-methyl-N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100540021
2-(2,3-dichloro-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100529092
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-nitrophenyl)acetamide
CID 126412342
2-(N-(2-methyl-5-nitrophenyl)sulfonyl-3-nitroanilino)acetic acid
CID 100539643
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
2-(N-(2-chloro-5-nitrophenyl)sulfonyl-2-methoxyanilino)-N-(4-methylphenyl)acetamide
CID 42971209

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The IUPAC name of methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate (CID 100540372) is methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The canonical SMILES for methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate is COC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
The InChIKey is BKGKWBPTNYQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O6S/c1-10-6-7-11(20(22)23)8-14(10)27(24,25)19(9-15(21)26-2)13-5-3-4-12(17)16(13)18/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate?
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate has a molecular weight of 433.27 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate is sourced from PubChem (CID 100540372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).