[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C18H19FN2O5S — CID 7234453

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(F)c2)cc1C
InChIInChI=1S/C18H19FN2O5S/c1-12-6-7-16(8-13(12)2)27(24,25)20-10-18(23)26-11-17(22)21-15-5-3-4-14(19)9-15/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyZSNHGDQDZYCQGI-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.90
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 7234453) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID7234453
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(F)c2)cc1C
InChIInChI=1S/C18H19FN2O5S/c1-12-6-7-16(8-13(12)2)27(24,25)20-10-18(23)26-11-17(22)21-15-5-3-4-14(19)9-15/h3-9,20H,10-11H2,1-2H3,(H,21,22)
InChIKeyZSNHGDQDZYCQGI-UHFFFAOYSA-N
XLogP1.90
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 7234453) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(F)c2)cc1C.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is ZSNHGDQDZYCQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-12-6-7-16(8-13(12)2)27(24,25)20-10-18(23)26-11-17(22)21-15-5-3-4-14(19)9-15/h3-9,20H,10-11H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 394.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).