methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate

C15H12ClFN2O6S — CID 50894037

IUPACmethyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(14-8-11(19(21)22)4-7-13(14)16)26(23,24)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3
InChIKeyVHQPVUUDMUNAKJ-UHFFFAOYSA-N
MW402.79 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate

methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate (PubChem CID 50894037) has the molecular formula C15H12ClFN2O6S and a molecular weight of 402.79 g/mol. Its IUPAC name is methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
PubChem CID50894037
Molecular FormulaC15H12ClFN2O6S
Molecular Weight402.79 g/mol
Exact Mass402.01
IUPAC Namemethyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(14-8-11(19(21)22)4-7-13(14)16)26(23,24)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3
InChIKeyVHQPVUUDMUNAKJ-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'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-fluoro-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 50894131
4-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)butanoic acid
CID 50894193
methyl 2-(2-methoxy-N-(4-methylsulfanylphenyl)sulfonyl-5-nitroanilino)acetate
CID 100518837
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
2-(N-(4-acetamidophenyl)sulfonyl-2-chloro-5-nitroanilino)acetic acid
CID 50889737
methyl 2-(3,5-dichloro-N-(4-fluorophenyl)sulfonylanilino)acetate
CID 50892994
methyl 2-(3,4-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100523624
2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
CID 50894161
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
CID 20848245
methyl 2-[4-chloro-N-(4-fluorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 100503773
ethyl 2-(2-chloro-5-nitro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50894192
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate (CID 50894037) is methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate is COC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate?
The InChIKey is VHQPVUUDMUNAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O6S/c1-25-15(20)9-18(14-8-11(19(21)22)4-7-13(14)16)26(23,24)12-5-2-10(17)3-6-12/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate?
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)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-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate is sourced from PubChem (CID 50894037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).