methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate

C27H31NO5S — CID 178113329

IUPACmethyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(-c3cc(C)ccc3S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31NO5S/c1-19-6-15-25(34(30,31)28-27(2,3)4)24(16-19)22-11-7-21(8-12-22)18-33-23-13-9-20(10-14-23)17-26(29)32-5/h6-16,28H,17-18H2,1-5H3
InChIKeyFXNOTKBCGDEZQD-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.03
Rot. Bonds8

About methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate

methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate (PubChem CID 178113329) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate
PubChem CID178113329
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Namemethyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(-c3cc(C)ccc3S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31NO5S/c1-19-6-15-25(34(30,31)28-27(2,3)4)24(16-19)22-11-7-21(8-12-22)18-33-23-13-9-20(10-14-23)17-26(29)32-5/h6-16,28H,17-18H2,1-5H3
InChIKeyFXNOTKBCGDEZQD-UHFFFAOYSA-N
XLogP5.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-4-methyl-2-[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]benzenesulfonamide
CID 178113302
tert-butyl 4-[2-[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]acetyl]piperazine-1-carboxylate
CID 178113320
N-tert-butyl-2-[5-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 178113385
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
2-hydroxy-1-[4-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 170162201
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
methyl 2-[4-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetate
CID 47096345
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
methyl 2-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695217
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
CID 51038992
methyl 4-[[4-(2-methoxy-2-oxoethyl)phenoxy]methyl]thiophene-2-carboxylate
CID 167967974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate (CID 178113329) is methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccc(-c3cc(C)ccc3S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate?
The InChIKey is FXNOTKBCGDEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-19-6-15-25(34(30,31)28-27(2,3)4)24(16-19)22-11-7-21(8-12-22)18-33-23-13-9-20(10-14-23)17-26(29)32-5/h6-16,28H,17-18H2,1-5H3.
What are the key properties of methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate?
methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate has a molecular weight of 481.61 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[2-(tert-butylsulfamoyl)-5-methylphenyl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 178113329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).