[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate

C38H30N4O10S2 — CID 155659642

IUPAC[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
SMILESO=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Oc4cccc(NC(=O)Nc5cccc(O)c5)c4)cc3)cc2)c1
InChIInChI=1S/C38H30N4O10S2/c43-31-9-1-5-27(21-31)39-37(45)41-29-7-3-11-33(23-29)51-53(47,48)35-17-13-25(14-18-35)26-15-19-36(20-16-26)54(49,50)52-34-12-4-8-30(24-34)42-38(46)40-28-6-2-10-32(44)22-28/h1-24,43-44H,(H2,39,41,45)(H2,40,42,46)
InChIKeyLTAASUJDTSZKPT-UHFFFAOYSA-N
MW766.81 g/mol
LogP7.59
Rot. Bonds11

About [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate

[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate (PubChem CID 155659642) has the molecular formula C38H30N4O10S2 and a molecular weight of 766.81 g/mol. Its IUPAC name is [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate.

Molecular Properties

Compound Name[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
PubChem CID155659642
Molecular FormulaC38H30N4O10S2
Molecular Weight766.81 g/mol
Exact Mass766.14
IUPAC Name[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
SMILESO=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Oc4cccc(NC(=O)Nc5cccc(O)c5)c4)cc3)cc2)c1
InChIInChI=1S/C38H30N4O10S2/c43-31-9-1-5-27(21-31)39-37(45)41-29-7-3-11-33(23-29)51-53(47,48)35-17-13-25(14-18-35)26-15-19-36(20-16-26)54(49,50)52-34-12-4-8-30(24-34)42-38(46)40-28-6-2-10-32(44)22-28/h1-24,43-44H,(H2,39,41,45)(H2,40,42,46)
InChIKeyLTAASUJDTSZKPT-UHFFFAOYSA-N
XLogP7.59
TPSA209.46 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 57.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
CID 155244317
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552

Frequently Asked Questions

What is the IUPAC name of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate?
The IUPAC name of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate (CID 155659642) is [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate.
What is the SMILES notation for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate?
The canonical SMILES for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate is O=C(Nc1cccc(O)c1)Nc1cccc(OS(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Oc4cccc(NC(=O)Nc5cccc(O)c5)c4)cc3)cc2)c1.
What is the InChIKey of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate?
The InChIKey is LTAASUJDTSZKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N4O10S2/c43-31-9-1-5-27(21-31)39-37(45)41-29-7-3-11-33(23-29)51-53(47,48)35-17-13-25(14-18-35)26-15-19-36(20-16-26)54(49,50)52-34-12-4-8-30(24-34)42-38(46)40-28-6-2-10-32(44)22-28/h1-24,43-44H,(H2,39,41,45)(H2,40,42,46).
What are the key properties of [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate?
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate has a molecular weight of 766.81 g/mol, XLogP of 7.59, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate is sourced from PubChem (CID 155659642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).