[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

C22H22N2O7S2 — CID 142536491

IUPAC[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C22H22N2O7S2/c1-2-32(26,27)31-21-14-7-6-13-20(21)24-22(25)23-18-11-8-12-19(15-18)30-33(28,29)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H2,23,24,25)
InChIKeyJAIIJWGTORKZTR-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.97
Rot. Bonds9

About [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate

[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (PubChem CID 142536491) has the molecular formula C22H22N2O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
PubChem CID142536491
Molecular FormulaC22H22N2O7S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Name[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C22H22N2O7S2/c1-2-32(26,27)31-21-14-7-6-13-20(21)24-22(25)23-18-11-8-12-19(15-18)30-33(28,29)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H2,23,24,25)
InChIKeyJAIIJWGTORKZTR-UHFFFAOYSA-N
XLogP3.97
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.97
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-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] phenylmethanesulfonate
CID 155234947
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[3-[[3-[[(3-benzylsulfonyloxyphenyl)carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] phenylmethanesulfonate
CID 155661513
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
methyl 2-benzylsulfonyloxy-5-(naphthalen-1-ylcarbamoylamino)benzoate
CID 168860582
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626

Frequently Asked Questions

What is the IUPAC name of [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The IUPAC name of [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate (CID 142536491) is [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate.
What is the SMILES notation for [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The canonical SMILES for [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccccc1NC(=O)Nc1cccc(OS(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
The InChIKey is JAIIJWGTORKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S2/c1-2-32(26,27)31-21-14-7-6-13-20(21)24-22(25)23-18-11-8-12-19(15-18)30-33(28,29)16-17-9-4-3-5-10-17/h3-15H,2,16H2,1H3,(H2,23,24,25).
What are the key properties of [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate?
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate has a molecular weight of 490.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate is sourced from PubChem (CID 142536491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).