[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate

C37H28N2O7S2 — CID 142536781

IUPAC[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H28N2O7S2/c40-37(38-31-15-19-33(20-16-31)45-47(41,42)35-23-11-29(12-24-35)27-7-3-1-4-8-27)39-32-17-21-34(22-18-32)46-48(43,44)36-25-13-30(14-26-36)28-9-5-2-6-10-28/h1-26H,(H2,38,39,40)
InChIKeyGIIYTQPDZNTTSZ-UHFFFAOYSA-N
MW676.77 g/mol
LogP8.20
Rot. Bonds10

About [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate

[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate (PubChem CID 142536781) has the molecular formula C37H28N2O7S2 and a molecular weight of 676.77 g/mol. Its IUPAC name is [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
PubChem CID142536781
Molecular FormulaC37H28N2O7S2
Molecular Weight676.77 g/mol
Exact Mass676.13
IUPAC Name[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H28N2O7S2/c40-37(38-31-15-19-33(20-16-31)45-47(41,42)35-23-11-29(12-24-35)27-7-3-1-4-8-27)39-32-17-21-34(22-18-32)46-48(43,44)36-25-13-30(14-26-36)28-9-5-2-6-10-28/h1-26H,(H2,38,39,40)
InChIKeyGIIYTQPDZNTTSZ-UHFFFAOYSA-N
XLogP8.20
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.77
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[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
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195242
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate?
The IUPAC name of [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate (CID 142536781) is [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate.
What is the SMILES notation for [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate?
The canonical SMILES for [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate is O=C(Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Nc1ccc(OS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate?
The InChIKey is GIIYTQPDZNTTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O7S2/c40-37(38-31-15-19-33(20-16-31)45-47(41,42)35-23-11-29(12-24-35)27-7-3-1-4-8-27)39-32-17-21-34(22-18-32)46-48(43,44)36-25-13-30(14-26-36)28-9-5-2-6-10-28/h1-26H,(H2,38,39,40).
What are the key properties of [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate?
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate has a molecular weight of 676.77 g/mol, XLogP of 8.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate is sourced from PubChem (CID 142536781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).