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

C29H28N2O7S2 — CID 142536626

IUPAC[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
SMILESO=C(Nc1ccccc1OS(=O)(=O)CCc1ccccc1)Nc1ccccc1OS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C29H28N2O7S2/c32-29(30-25-15-7-9-17-27(25)37-39(33,34)21-19-23-11-3-1-4-12-23)31-26-16-8-10-18-28(26)38-40(35,36)22-20-24-13-5-2-6-14-24/h1-18H,19-22H2,(H2,30,31,32)
InChIKeyHJSZPHMTXJKTHW-UHFFFAOYSA-N
MW580.68 g/mol
LogP5.23
Rot. Bonds12

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

[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate (PubChem CID 142536626) has the molecular formula C29H28N2O7S2 and a molecular weight of 580.68 g/mol. Its IUPAC name is [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate.

Molecular Properties

Compound Name[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
PubChem CID142536626
Molecular FormulaC29H28N2O7S2
Molecular Weight580.68 g/mol
Exact Mass580.13
IUPAC Name[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
SMILESO=C(Nc1ccccc1OS(=O)(=O)CCc1ccccc1)Nc1ccccc1OS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C29H28N2O7S2/c32-29(30-25-15-7-9-17-27(25)37-39(33,34)21-19-23-11-3-1-4-12-23)31-26-16-8-10-18-28(26)38-40(35,36)22-20-24-13-5-2-6-14-24/h1-18H,19-22H2,(H2,30,31,32)
InChIKeyHJSZPHMTXJKTHW-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'}

Analyze [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
1-methyl-3-[2-(2-phenylethoxy)phenyl]urea
CID 47033729
[4-(hydrazinecarbonyl)phenyl] 2-phenylethanesulfonate
CID 3678655
1-(2-methoxyphenyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]urea
CID 17379791
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The IUPAC name of [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate (CID 142536626) is [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate.
What is the SMILES notation for [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The canonical SMILES for [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate is O=C(Nc1ccccc1OS(=O)(=O)CCc1ccccc1)Nc1ccccc1OS(=O)(=O)CCc1ccccc1.
What is the InChIKey of [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
The InChIKey is HJSZPHMTXJKTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S2/c32-29(30-25-15-7-9-17-27(25)37-39(33,34)21-19-23-11-3-1-4-12-23)31-26-16-8-10-18-28(26)38-40(35,36)22-20-24-13-5-2-6-14-24/h1-18H,19-22H2,(H2,30,31,32).
What are the key properties of [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate?
[2-[[2-(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 [2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate is sourced from PubChem (CID 142536626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).