[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate

C38H30N4O8S2 — CID 155661552

IUPAC[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H30N4O8S2/c43-37(41-31-19-23-33(24-20-31)49-51(45,46)35-7-3-1-4-8-35)39-29-15-11-27(12-16-29)28-13-17-30(18-14-28)40-38(44)42-32-21-25-34(26-22-32)50-52(47,48)36-9-5-2-6-10-36/h1-26H,(H2,39,41,43)(H2,40,42,44)
InChIKeyFFXSQZBKXLAVGT-UHFFFAOYSA-N
MW734.81 g/mol
LogP8.18
Rot. Bonds11

About [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate

[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate (PubChem CID 155661552) has the molecular formula C38H30N4O8S2 and a molecular weight of 734.81 g/mol. Its IUPAC name is [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
PubChem CID155661552
Molecular FormulaC38H30N4O8S2
Molecular Weight734.81 g/mol
Exact Mass734.15
IUPAC Name[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H30N4O8S2/c43-37(41-31-19-23-33(24-20-31)49-51(45,46)35-7-3-1-4-8-35)39-29-15-11-27(12-16-29)28-13-17-30(18-14-28)40-38(44)42-32-21-25-34(26-22-32)50-52(47,48)36-9-5-2-6-10-36/h1-26H,(H2,39,41,43)(H2,40,42,44)
InChIKeyFFXSQZBKXLAVGT-UHFFFAOYSA-N
XLogP8.18
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate with MolForge

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Related Compounds

[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate?
The IUPAC name of [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate (CID 155661552) is [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate?
The canonical SMILES for [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccccc2)cc1)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate?
The InChIKey is FFXSQZBKXLAVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O8S2/c43-37(41-31-19-23-33(24-20-31)49-51(45,46)35-7-3-1-4-8-35)39-29-15-11-27(12-16-29)28-13-17-30(18-14-28)40-38(44)42-32-21-25-34(26-22-32)50-52(47,48)36-9-5-2-6-10-36/h1-26H,(H2,39,41,43)(H2,40,42,44).
What are the key properties of [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate?
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate has a molecular weight of 734.81 g/mol, XLogP of 8.18, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate is sourced from PubChem (CID 155661552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).