N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide

C52H64N6O10S3 — CID 135571056

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NS(=O)(=O)c3ccc(/N=N/c4cc(S(=O)(=O)NC(C)(C)C)c(O)c5cccc(NS(C)(=O)=O)c45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C52H64N6O10S3/c1-11-51(6,7)33-22-27-44(40(30-33)52(8,9)12-2)68-29-16-15-28-53-49(61)39-31-42(36-18-13-14-19-37(36)47(39)59)57-70(64,65)35-25-23-34(24-26-35)54-55-43-32-45(71(66,67)58-50(3,4)5)48(60)38-20-17-21-41(46(38)43)56-69(10,62)63/h13-14,17-27,30-32,56-60H,11-12,15-16,28-29H2,1-10H3,(H,53,61)/b55-54+
InChIKeyARSHRBQRJSJSMT-SBZZGWGOSA-N
MW1029.32 g/mol
LogP11.03
Rot. Bonds20

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 135571056) has the molecular formula C52H64N6O10S3 and a molecular weight of 1029.32 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
PubChem CID135571056
Molecular FormulaC52H64N6O10S3
Molecular Weight1029.32 g/mol
Exact Mass1028.38
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NS(=O)(=O)c3ccc(/N=N/c4cc(S(=O)(=O)NC(C)(C)C)c(O)c5cccc(NS(C)(=O)=O)c45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C52H64N6O10S3/c1-11-51(6,7)33-22-27-44(40(30-33)52(8,9)12-2)68-29-16-15-28-53-49(61)39-31-42(36-18-13-14-19-37(36)47(39)59)57-70(64,65)35-25-23-34(24-26-35)54-55-43-32-45(71(66,67)58-50(3,4)5)48(60)38-20-17-21-41(46(38)43)56-69(10,62)63/h13-14,17-27,30-32,56-60H,11-12,15-16,28-29H2,1-10H3,(H,53,61)/b55-54+
InChIKeyARSHRBQRJSJSMT-SBZZGWGOSA-N
XLogP11.03
TPSA242.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001029.32
LogP ≤ 511.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(4-acetamidophenyl)sulfonylamino]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 12525040
CID 173453133
CID 173453133
5-acetamido-3-[[4-[2-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyethoxy]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 139685288
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl] 3-(4-nitrophenoxy)propane-1-sulfonate
CID 21412885
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxynaphthalen-1-yl]carbamate
CID 18731365
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
3-[[5-hydroxy-6-[4-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]naphthalen-1-yl]amino]prop-2-ynoic acid
CID 22085882
2-methylpropyl N-[6-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-5-hydroxy-8-(5-hydroxy-4-oxopentyl)sulfanylnaphthalen-1-yl]carbamate
CID 58884232
4-amino-N-[4-(2,4-ditert-butylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 3023309
4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
CID 20528643

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide (CID 135571056) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NS(=O)(=O)c3ccc(/N=N/c4cc(S(=O)(=O)NC(C)(C)C)c(O)c5cccc(NS(C)(=O)=O)c45)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is ARSHRBQRJSJSMT-SBZZGWGOSA-N. The full InChI is InChI=1S/C52H64N6O10S3/c1-11-51(6,7)33-22-27-44(40(30-33)52(8,9)12-2)68-29-16-15-28-53-49(61)39-31-42(36-18-13-14-19-37(36)47(39)59)57-70(64,65)35-25-23-34(24-26-35)54-55-43-32-45(71(66,67)58-50(3,4)5)48(60)38-20-17-21-41(46(38)43)56-69(10,62)63/h13-14,17-27,30-32,56-60H,11-12,15-16,28-29H2,1-10H3,(H,53,61)/b55-54+.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 1029.32 g/mol, XLogP of 11.03, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[4-[[3-(tert-butylsulfamoyl)-4-hydroxy-8-(methanesulfonamido)naphthalen-1-yl]diazenyl]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 135571056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).