[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate

C25H20N2O8S2 — CID 172733489

IUPAC[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)Oc2ccccc2)c1)Nc1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H20N2O8S2/c28-25(26-19-9-7-13-22(17-19)33-36(29,30)24-15-5-2-6-16-24)27-20-10-8-14-23(18-20)35-37(31,32)34-21-11-3-1-4-12-21/h1-18H,(H2,26,27,28)
InChIKeyICNUQXZOGFTAAE-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.80
Rot. Bonds9

About [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate

[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate (PubChem CID 172733489) has the molecular formula C25H20N2O8S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
PubChem CID172733489
Molecular FormulaC25H20N2O8S2
Molecular Weight540.58 g/mol
Exact Mass540.07
IUPAC Name[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)Oc2ccccc2)c1)Nc1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C25H20N2O8S2/c28-25(26-19-9-7-13-22(17-19)33-36(29,30)24-15-5-2-6-16-24)27-20-10-8-14-23(18-20)35-37(31,32)34-21-11-3-1-4-12-21/h1-18H,(H2,26,27,28)
InChIKeyICNUQXZOGFTAAE-UHFFFAOYSA-N
XLogP4.80
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505

Frequently Asked Questions

What is the IUPAC name of [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate?
The IUPAC name of [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate (CID 172733489) is [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate?
The canonical SMILES for [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate is O=C(Nc1cccc(OS(=O)(=O)Oc2ccccc2)c1)Nc1cccc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate?
The InChIKey is ICNUQXZOGFTAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8S2/c28-25(26-19-9-7-13-22(17-19)33-36(29,30)24-15-5-2-6-16-24)27-20-10-8-14-23(18-20)35-37(31,32)34-21-11-3-1-4-12-21/h1-18H,(H2,26,27,28).
What are the key properties of [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate?
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate has a molecular weight of 540.58 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate is sourced from PubChem (CID 172733489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).