[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate

C20H17F2NO6S2 — CID 30137420

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1cc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO6S2/c1-27-17-11-13(8-9-16(17)29-20(21)22)12-28-19(24)14-5-2-3-6-15(14)23-31(25,26)18-7-4-10-30-18/h2-11,20,23H,12H2,1H3
InChIKeyBWRATVARACQEND-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.52
Rot. Bonds9

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 30137420) has the molecular formula C20H17F2NO6S2 and a molecular weight of 469.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID30137420
Molecular FormulaC20H17F2NO6S2
Molecular Weight469.49 g/mol
Exact Mass469.05
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCOc1cc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)ccc1OC(F)F
InChIInChI=1S/C20H17F2NO6S2/c1-27-17-11-13(8-9-16(17)29-20(21)22)12-28-19(24)14-5-2-3-6-15(14)23-31(25,26)18-7-4-10-30-18/h2-11,20,23H,12H2,1H3
InChIKeyBWRATVARACQEND-UHFFFAOYSA-N
XLogP4.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-acetamido-3-methylbenzoate
CID 24602070
N-[2-(difluoromethoxy)-5-methylphenyl]thiophene-2-sulfonamide
CID 19684078
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30591354
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methoxy]phenyl]acetamide
CID 9017937
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133924

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate (CID 30137420) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate is COc1cc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)ccc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is BWRATVARACQEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO6S2/c1-27-17-11-13(8-9-16(17)29-20(21)22)12-28-19(24)14-5-2-3-6-15(14)23-31(25,26)18-7-4-10-30-18/h2-11,20,23H,12H2,1H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 469.49 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 30137420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).