[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

C28H26N2O7S2 — CID 142536816

IUPAC[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26N2O7S2/c1-3-21-14-18-23(19-15-21)39(34,35)37-27-11-7-5-9-25(27)30-28(31)29-24-8-4-6-10-26(24)36-38(32,33)22-16-12-20(2)13-17-22/h4-19H,3H2,1-2H3,(H2,29,30,31)
InChIKeyVBYPFIUMRUGORY-UHFFFAOYSA-N
MW566.66 g/mol
LogP5.74
Rot. Bonds9

About [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 142536816) has the molecular formula C28H26N2O7S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID142536816
Molecular FormulaC28H26N2O7S2
Molecular Weight566.66 g/mol
Exact Mass566.12
IUPAC Name[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26N2O7S2/c1-3-21-14-18-23(19-15-21)39(34,35)37-27-11-7-5-9-25(27)30-28(31)29-24-8-4-6-10-26(24)36-38(32,33)22-16-12-20(2)13-17-22/h4-19H,3H2,1-2H3,(H2,29,30,31)
InChIKeyVBYPFIUMRUGORY-UHFFFAOYSA-N
XLogP5.74
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.74
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

[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
[4-[[2-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 142536813
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
1-(2-ethoxyphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 2209483
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (CID 142536816) is [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is CCc1ccc(S(=O)(=O)Oc2ccccc2NC(=O)Nc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VBYPFIUMRUGORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S2/c1-3-21-14-18-23(19-15-21)39(34,35)37-27-11-7-5-9-25(27)30-28(31)29-24-8-4-6-10-26(24)36-38(32,33)22-16-12-20(2)13-17-22/h4-19H,3H2,1-2H3,(H2,29,30,31).
What are the key properties of [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 566.66 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142536816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).