methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate

C18H19F2NO4S — CID 133466597

IUPACmethyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H19F2NO4S/c1-12(17(22)25-2)11-13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)26(23,24)18(19)20/h3-10,12,18,21H,11H2,1-2H3
InChIKeyHCRJPCAVANEDHF-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.78
Rot. Bonds7

About methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate

methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate (PubChem CID 133466597) has the molecular formula C18H19F2NO4S and a molecular weight of 383.42 g/mol. Its IUPAC name is methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate
PubChem CID133466597
Molecular FormulaC18H19F2NO4S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Namemethyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H19F2NO4S/c1-12(17(22)25-2)11-13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)26(23,24)18(19)20/h3-10,12,18,21H,11H2,1-2H3
InChIKeyHCRJPCAVANEDHF-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate (CID 133466597) is methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate?
The InChIKey is HCRJPCAVANEDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4S/c1-12(17(22)25-2)11-13-3-5-14(6-4-13)21-15-7-9-16(10-8-15)26(23,24)18(19)20/h3-10,12,18,21H,11H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate?
methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate has a molecular weight of 383.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(difluoromethylsulfonyl)anilino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 133466597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).