[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

C52H42N4O14S4 — CID 155659696

IUPAC[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)Oc6ccc(NC(=O)Nc7ccc(OS(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42N4O14S4/c1-35-3-27-47(28-4-35)71(59,60)67-43-19-11-39(12-20-43)53-51(57)55-41-15-23-45(24-16-41)69-73(63,64)49-31-7-37(8-32-49)38-9-33-50(34-10-38)74(65,66)70-46-25-17-42(18-26-46)56-52(58)54-40-13-21-44(22-14-40)68-72(61,62)48-29-5-36(2)6-30-48/h3-34H,1-2H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyJDFCRJQEDRQCNB-UHFFFAOYSA-N
MW1075.19 g/mol
LogP10.33
Rot. Bonds17

About [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 155659696) has the molecular formula C52H42N4O14S4 and a molecular weight of 1075.19 g/mol. Its IUPAC name is [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID155659696
Molecular FormulaC52H42N4O14S4
Molecular Weight1075.19 g/mol
Exact Mass1074.16
IUPAC Name[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)Oc6ccc(NC(=O)Nc7ccc(OS(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42N4O14S4/c1-35-3-27-47(28-4-35)71(59,60)67-43-19-11-39(12-20-43)53-51(57)55-41-15-23-45(24-16-41)69-73(63,64)49-31-7-37(8-32-49)38-9-33-50(34-10-38)74(65,66)70-46-25-17-42(18-26-46)56-52(58)54-40-13-21-44(22-14-40)68-72(61,62)48-29-5-36(2)6-30-48/h3-34H,1-2H3,(H2,53,55,57)(H2,54,56,58)
InChIKeyJDFCRJQEDRQCNB-UHFFFAOYSA-N
XLogP10.33
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.19
LogP ≤ 510.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (CID 155659696) is [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)Oc6ccc(NC(=O)Nc7ccc(OS(=O)(=O)c8ccc(C)cc8)cc7)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is JDFCRJQEDRQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4O14S4/c1-35-3-27-47(28-4-35)71(59,60)67-43-19-11-39(12-20-43)53-51(57)55-41-15-23-45(24-16-41)69-73(63,64)49-31-7-37(8-32-49)38-9-33-50(34-10-38)74(65,66)70-46-25-17-42(18-26-46)56-52(58)54-40-13-21-44(22-14-40)68-72(61,62)48-29-5-36(2)6-30-48/h3-34H,1-2H3,(H2,53,55,57)(H2,54,56,58).
What are the key properties of [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 1075.19 g/mol, XLogP of 10.33, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 155659696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).