methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate

C37H42N2O10S2 — CID 25230924

IUPACmethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C37H42N2O10S2/c1-36(2,3)24-9-13-28(14-10-24)50(44,45)38-26-18-22(32(40)30(20-26)34(42)48-7)17-23-19-27(21-31(33(23)41)35(43)49-8)39-51(46,47)29-15-11-25(12-16-29)37(4,5)6/h9-16,18-21,38-41H,17H2,1-8H3
InChIKeyLHOOROKJUDEBQQ-UHFFFAOYSA-N
MW738.88 g/mol
LogP6.46
Rot. Bonds10

About methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate

methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate (PubChem CID 25230924) has the molecular formula C37H42N2O10S2 and a molecular weight of 738.88 g/mol. Its IUPAC name is methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
PubChem CID25230924
Molecular FormulaC37H42N2O10S2
Molecular Weight738.88 g/mol
Exact Mass738.23
IUPAC Namemethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc(C(=O)OC)c2O)c1O
InChIInChI=1S/C37H42N2O10S2/c1-36(2,3)24-9-13-28(14-10-24)50(44,45)38-26-18-22(32(40)30(20-26)34(42)48-7)17-23-19-27(21-31(33(23)41)35(43)49-8)39-51(46,47)29-15-11-25(12-16-29)37(4,5)6/h9-16,18-21,38-41H,17H2,1-8H3
InChIKeyLHOOROKJUDEBQQ-UHFFFAOYSA-N
XLogP6.46
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate with MolForge

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Related Compounds

3-[[3-carboxy-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxyphenyl]methyl]-5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoic acid
CID 25230991
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
5-[(4-tert-butylphenyl)sulfonylamino]-2-carboxyphenolate
CID 54725188
methyl 3-[(4-tert-butylphenyl)sulfonylamino]-4-methoxybenzoate
CID 3798192
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
CID 142680079
butyl 4-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 22774750
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate (CID 25230924) is methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Cc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc(C(=O)OC)c2O)c1O.
What is the InChIKey of methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate?
The InChIKey is LHOOROKJUDEBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O10S2/c1-36(2,3)24-9-13-28(14-10-24)50(44,45)38-26-18-22(32(40)30(20-26)34(42)48-7)17-23-19-27(21-31(33(23)41)35(43)49-8)39-51(46,47)29-15-11-25(12-16-29)37(4,5)6/h9-16,18-21,38-41H,17H2,1-8H3.
What are the key properties of methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate?
methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate has a molecular weight of 738.88 g/mol, XLogP of 6.46, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate is sourced from PubChem (CID 25230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).