methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate

C18H17F2NO6S — CID 55733967

IUPACmethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO6S/c1-11-3-4-12(17(23)26-2)9-15(11)27-10-16(22)21-13-5-7-14(8-6-13)28(24,25)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyPZQWDTMQNHERBX-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.80
Rot. Bonds7

About methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate

methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate (PubChem CID 55733967) has the molecular formula C18H17F2NO6S and a molecular weight of 413.40 g/mol. Its IUPAC name is methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate
PubChem CID55733967
Molecular FormulaC18H17F2NO6S
Molecular Weight413.40 g/mol
Exact Mass413.07
IUPAC Namemethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C18H17F2NO6S/c1-11-3-4-12(17(23)26-2)9-15(11)27-10-16(22)21-13-5-7-14(8-6-13)28(24,25)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22)
InChIKeyPZQWDTMQNHERBX-UHFFFAOYSA-N
XLogP2.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
CID 55468453
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
methyl N-[4-[[2-(5-chloro-2-methylphenoxy)acetyl]amino]phenyl]sulfonylcarbamate
CID 137373673
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
2-(4-chlorophenoxy)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 8503445
methyl 4-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 1013614
2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2637238
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
methyl 3-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethoxy]-4-methylbenzoate
CID 55561380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate?
The IUPAC name of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate (CID 55733967) is methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate?
The canonical SMILES for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate is COC(=O)c1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate?
The InChIKey is PZQWDTMQNHERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO6S/c1-11-3-4-12(17(23)26-2)9-15(11)27-10-16(22)21-13-5-7-14(8-6-13)28(24,25)18(19)20/h3-9,18H,10H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate?
methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate has a molecular weight of 413.40 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate is sourced from PubChem (CID 55733967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).