[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate

C29H28N2O7S2 — CID 142536539

IUPAC[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1)Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H28N2O7S2/c32-29(30-25-13-7-15-27(21-25)37-39(33,34)19-17-23-9-3-1-4-10-23)31-26-14-8-16-28(22-26)38-40(35,36)20-18-24-11-5-2-6-12-24/h1-16,21-22H,17-20H2,(H2,30,31,32)
InChIKeyZQAHPULUUHAPME-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.23
Rot. Bonds12

About [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate

[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate (PubChem CID 142536539) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate.

Molecular Properties

Compound Name[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
PubChem CID142536539
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1)Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1
InChIInChI=1S/C29H28N2O7S2/c32-29(30-25-13-7-15-27(21-25)37-39(33,34)19-17-23-9-3-1-4-10-23)31-26-14-8-16-28(22-26)38-40(35,36)20-18-24-11-5-2-6-12-24/h1-16,21-22H,17-20H2,(H2,30,31,32)
InChIKeyZQAHPULUUHAPME-UHFFFAOYSA-N
XLogP5.23
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.23
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-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
[3-(benzylcarbamoyl)phenyl] 2-phenylethanesulfonate
CID 60538324
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The IUPAC name of [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate (CID 142536539) is [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate.
What is the SMILES notation for [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The canonical SMILES for [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate is O=C(Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1)Nc1cccc(OS(=O)(=O)CCc2ccccc2)c1.
What is the InChIKey of [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The InChIKey is ZQAHPULUUHAPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c32-29(30-25-13-7-15-27(21-25)37-39(33,34)19-17-23-9-3-1-4-10-23)31-26-14-8-16-28(22-26)38-40(35,36)20-18-24-11-5-2-6-12-24/h1-16,21-22H,17-20H2,(H2,30,31,32).
What are the key properties of [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate has a molecular weight of 580.68 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate is sourced from PubChem (CID 142536539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).