[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate

C37H28N2O7S2 — CID 142536668

IUPAC[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c1)Nc1ccccc1OS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C37H28N2O7S2/c40-37(38-29-18-13-19-30(26-29)45-47(41,42)35-24-11-7-20-31(35)27-14-3-1-4-15-27)39-33-22-9-10-23-34(33)46-48(43,44)36-25-12-8-21-32(36)28-16-5-2-6-17-28/h1-26H,(H2,38,39,40)
InChIKeyDMNQJVLGRDZJMQ-UHFFFAOYSA-N
MW676.77 g/mol
LogP8.20
Rot. Bonds10

About [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate

[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate (PubChem CID 142536668) has the molecular formula C37H28N2O7S2 and a molecular weight of 676.77 g/mol. Its IUPAC name is [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
PubChem CID142536668
Molecular FormulaC37H28N2O7S2
Molecular Weight676.77 g/mol
Exact Mass676.13
IUPAC Name[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c1)Nc1ccccc1OS(=O)(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C37H28N2O7S2/c40-37(38-29-18-13-19-30(26-29)45-47(41,42)35-24-11-7-20-31(35)27-14-3-1-4-15-27)39-33-22-9-10-23-34(33)46-48(43,44)36-25-12-8-21-32(36)28-16-5-2-6-17-28/h1-26H,(H2,38,39,40)
InChIKeyDMNQJVLGRDZJMQ-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

[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate?
The IUPAC name of [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate (CID 142536668) is [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate.
What is the SMILES notation for [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate?
The canonical SMILES for [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate is O=C(Nc1cccc(OS(=O)(=O)c2ccccc2-c2ccccc2)c1)Nc1ccccc1OS(=O)(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate?
The InChIKey is DMNQJVLGRDZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O7S2/c40-37(38-29-18-13-19-30(26-29)45-47(41,42)35-24-11-7-20-31(35)27-14-3-1-4-15-27)39-33-22-9-10-23-34(33)46-48(43,44)36-25-12-8-21-32(36)28-16-5-2-6-17-28/h1-26H,(H2,38,39,40).
What are the key properties of [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate?
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-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 [3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate is sourced from PubChem (CID 142536668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).