methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate

C28H33NO9S — CID 23288591

IUPACmethyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2cccc(OC)c2)c(OCC(O)CO)c1
InChIInChI=1S/C28H33NO9S/c1-28(2,3)19-9-11-23(12-10-19)39(33,34)29-24-13-18(27(32)36-5)14-25(37-17-20(31)16-30)26(24)38-22-8-6-7-21(15-22)35-4/h6-15,20,29-31H,16-17H2,1-5H3
InChIKeyQIMIRRLZRHRYBQ-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.10
Rot. Bonds11

About methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate

methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate (PubChem CID 23288591) has the molecular formula C28H33NO9S and a molecular weight of 559.64 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate
PubChem CID23288591
Molecular FormulaC28H33NO9S
Molecular Weight559.64 g/mol
Exact Mass559.19
IUPAC Namemethyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2cccc(OC)c2)c(OCC(O)CO)c1
InChIInChI=1S/C28H33NO9S/c1-28(2,3)19-9-11-23(12-10-19)39(33,34)29-24-13-18(27(32)36-5)14-25(37-17-20(31)16-30)26(24)38-22-8-6-7-21(15-22)35-4/h6-15,20,29-31H,16-17H2,1-5H3
InChIKeyQIMIRRLZRHRYBQ-UHFFFAOYSA-N
XLogP4.10
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate?
The IUPAC name of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate (CID 23288591) is methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate.
What is the SMILES notation for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate?
The canonical SMILES for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2cccc(OC)c2)c(OCC(O)CO)c1.
What is the InChIKey of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate?
The InChIKey is QIMIRRLZRHRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO9S/c1-28(2,3)19-9-11-23(12-10-19)39(33,34)29-24-13-18(27(32)36-5)14-25(37-17-20(31)16-30)26(24)38-22-8-6-7-21(15-22)35-4/h6-15,20,29-31H,16-17H2,1-5H3.
What are the key properties of methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate?
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate has a molecular weight of 559.64 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2,3-dihydroxypropoxy)-4-(3-methoxyphenoxy)benzoate is sourced from PubChem (CID 23288591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).