[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate

C63H57N3O15S3 — CID 20769804

IUPAC[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate
SMILESCN(CCOc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C63H57N3O15S3/c1-64(82(4,70)71)34-37-76-58-31-28-49(25-22-46-16-10-7-11-17-46)40-55(58)61(67)79-52-43-53(80-62(68)56-41-50(26-23-47-18-12-8-13-19-47)29-32-59(56)77-38-35-65(2)83(5,72)73)45-54(44-52)81-63(69)57-42-51(27-24-48-20-14-9-15-21-48)30-33-60(57)78-39-36-66(3)84(6,74)75/h7-21,28-33,40-45H,34-39H2,1-6H3
InChIKeyPMHKLGHFVTVMTA-UHFFFAOYSA-N
MW1192.36 g/mol
LogP7.35
Rot. Bonds21

About [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate

[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate (PubChem CID 20769804) has the molecular formula C63H57N3O15S3 and a molecular weight of 1192.36 g/mol. Its IUPAC name is [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Name[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate
PubChem CID20769804
Molecular FormulaC63H57N3O15S3
Molecular Weight1192.36 g/mol
Exact Mass1191.30
IUPAC Name[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate
SMILESCN(CCOc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIInChI=1S/C63H57N3O15S3/c1-64(82(4,70)71)34-37-76-58-31-28-49(25-22-46-16-10-7-11-17-46)40-55(58)61(67)79-52-43-53(80-62(68)56-41-50(26-23-47-18-12-8-13-19-47)29-32-59(56)77-38-35-65(2)83(5,72)73)45-54(44-52)81-63(69)57-42-51(27-24-48-20-14-9-15-21-48)30-33-60(57)78-39-36-66(3)84(6,74)75/h7-21,28-33,40-45H,34-39H2,1-6H3
InChIKeyPMHKLGHFVTVMTA-UHFFFAOYSA-N
XLogP7.35
TPSA218.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.36
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis[(3-methoxynaphthalene-2-carbonyl)oxy]phenyl] 3-methoxynaphthalene-2-carboxylate;[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate;[3,5-bis[[2-methoxy-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-methoxy-5-(2-phenylethynyl)benzoate
CID 91046570
N-methyl-N-[2-(2-methyl-4-phenylphenoxy)ethyl]methanesulfonamide
CID 20769897
[3-acetyloxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303354
[3,5-bis[(2-methoxy-5-phenylbenzoyl)oxy]phenyl] 2-methoxy-5-phenylbenzoate
CID 20721751
[4-[2-[4-[(4-heptoxy-2,5-dimethoxybenzoyl)-methylamino]phenyl]ethynyl]phenyl] 4-heptoxy-2,5-dimethoxybenzoate
CID 59853223
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
[3-[4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoyl]oxyphenyl] 4-[2-(4-butoxy-2,3-difluorophenyl)ethynyl]benzoate
CID 101148932
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
CID 167443041
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
N-(2-benzhydryloxyethyl)-N-methylmethanesulfonamide
CID 75501883

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate?
The IUPAC name of [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate (CID 20769804) is [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate.
What is the SMILES notation for [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate?
The canonical SMILES for [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate is CN(CCOc1ccc(C#Cc2ccccc2)cc1C(=O)Oc1cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)cc(OC(=O)c2cc(C#Cc3ccccc3)ccc2OCCN(C)S(C)(=O)=O)c1)S(C)(=O)=O.
What is the InChIKey of [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate?
The InChIKey is PMHKLGHFVTVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57N3O15S3/c1-64(82(4,70)71)34-37-76-58-31-28-49(25-22-46-16-10-7-11-17-46)40-55(58)61(67)79-52-43-53(80-62(68)56-41-50(26-23-47-18-12-8-13-19-47)29-32-59(56)77-38-35-65(2)83(5,72)73)45-54(44-52)81-63(69)57-42-51(27-24-48-20-14-9-15-21-48)30-33-60(57)78-39-36-66(3)84(6,74)75/h7-21,28-33,40-45H,34-39H2,1-6H3.
What are the key properties of [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate?
[3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate has a molecular weight of 1192.36 g/mol, XLogP of 7.35, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoyl]oxy]phenyl] 2-[2-[methyl(methylsulfonyl)amino]ethoxy]-5-(2-phenylethynyl)benzoate is sourced from PubChem (CID 20769804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).