2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate

C49H72N2O12S2 — CID 18711249

IUPAC2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCC(COC(=O)c1ccc(OC(C)C)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NS(C)(=O)=O)C(=O)C(C)(C)C)c1)Oc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H72N2O12S2/c1-12-13-14-15-16-17-18-19-20-21-22-36(62-35-24-26-41(52)38(30-35)48(4,5)6)32-60-47(55)34-23-27-42(61-33(2)3)39(29-34)50-46(54)44(45(53)49(7,8)9)63-43-28-25-37(64(10,56)57)31-40(43)51-65(11,58)59/h23-31,33,36,44,51-52H,12-22,32H2,1-11H3,(H,50,54)
InChIKeyJLQMDMKVERHAFT-UHFFFAOYSA-N
MW945.25 g/mol
LogP10.17
Rot. Bonds26

About 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate

2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate (PubChem CID 18711249) has the molecular formula C49H72N2O12S2 and a molecular weight of 945.25 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
PubChem CID18711249
Molecular FormulaC49H72N2O12S2
Molecular Weight945.25 g/mol
Exact Mass944.45
IUPAC Name2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate
SMILESCCCCCCCCCCCCC(COC(=O)c1ccc(OC(C)C)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NS(C)(=O)=O)C(=O)C(C)(C)C)c1)Oc1ccc(O)c(C(C)(C)C)c1
InChIInChI=1S/C49H72N2O12S2/c1-12-13-14-15-16-17-18-19-20-21-22-36(62-35-24-26-41(52)38(30-35)48(4,5)6)32-60-47(55)34-23-27-42(61-33(2)3)39(29-34)50-46(54)44(45(53)49(7,8)9)63-43-28-25-37(64(10,56)57)31-40(43)51-65(11,58)59/h23-31,33,36,44,51-52H,12-22,32H2,1-11H3,(H,50,54)
InChIKeyJLQMDMKVERHAFT-UHFFFAOYSA-N
XLogP10.17
TPSA200.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.25
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 4-chloro-3-[(1-ethoxy-1-oxopent-2-en-3-yl)amino]benzoate
CID 173458113
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide;methyl 4-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-3-(2,2-dimethylpropanoylamino)benzoate
CID 54098929
N-[2-[1-[2-chloro-5-(hexadecylsulfonylamino)anilino]-1,3-dioxobutan-2-yl]oxy-5-methylsulfonylphenyl]-2,2-dimethylpropanamide
CID 54098931
(2S)-2-amino-N-(2-hydroxy-5-methylsulfonylphenyl)hexanamide
CID 103950240
3-(3,4-dihydroxyphenoxy)nonadecanoic acid
CID 139673022
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707
N-[5-(diethylsulfamoyl)-2-propan-2-yloxyphenyl]-4-methylsulfonylbenzamide
CID 26354339
[2-tert-butyl-4-[1-[3-[[2-(5,5-dimethyl-2,4-dioxooxolan-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxyanilino]-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 22976660
1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 139901079
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
(2S)-2-amino-N-(2-fluoro-5-methylsulfonylphenyl)hexanamide
CID 107144106
decyl 3,4-dihydroxybenzoate
CID 10063047

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate?
The IUPAC name of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate (CID 18711249) is 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate.
What is the SMILES notation for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate?
The canonical SMILES for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate is CCCCCCCCCCCCC(COC(=O)c1ccc(OC(C)C)c(NC(=O)C(Oc2ccc(S(C)(=O)=O)cc2NS(C)(=O)=O)C(=O)C(C)(C)C)c1)Oc1ccc(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate?
The InChIKey is JLQMDMKVERHAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72N2O12S2/c1-12-13-14-15-16-17-18-19-20-21-22-36(62-35-24-26-41(52)38(30-35)48(4,5)6)32-60-47(55)34-23-27-42(61-33(2)3)39(29-34)50-46(54)44(45(53)49(7,8)9)63-43-28-25-37(64(10,56)57)31-40(43)51-65(11,58)59/h23-31,33,36,44,51-52H,12-22,32H2,1-11H3,(H,50,54).
What are the key properties of 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate?
2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate has a molecular weight of 945.25 g/mol, XLogP of 10.17, 26 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-hydroxyphenoxy)tetradecyl 3-[[2-[2-(methanesulfonamido)-4-methylsulfonylphenoxy]-4,4-dimethyl-3-oxopentanoyl]amino]-4-propan-2-yloxybenzoate is sourced from PubChem (CID 18711249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).