[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

C27H24N2O7S2 — CID 142536604

IUPAC[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)c2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-19-9-13-25(14-10-19)37(31,32)35-23-7-3-5-21(17-23)28-27(30)29-22-6-4-8-24(18-22)36-38(33,34)26-15-11-20(2)12-16-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyVWLHFWQFHPTOKY-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.48
Rot. Bonds8

About [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate

[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (PubChem CID 142536604) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
PubChem CID142536604
Molecular FormulaC27H24N2O7S2
Molecular Weight552.63 g/mol
Exact Mass552.10
IUPAC Name[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)c2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-19-9-13-25(14-10-19)37(31,32)35-23-7-3-5-21(17-23)28-27(30)29-22-6-4-8-24(18-22)36-38(33,34)26-15-11-20(2)12-16-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyVWLHFWQFHPTOKY-UHFFFAOYSA-N
XLogP5.48
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.48
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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Frequently Asked Questions

What is the IUPAC name of [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate (CID 142536604) is [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4ccc(C)cc4)c3)c2)cc1.
What is the InChIKey of [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VWLHFWQFHPTOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-19-9-13-25(14-10-19)37(31,32)35-23-7-3-5-21(17-23)28-27(30)29-22-6-4-8-24(18-22)36-38(33,34)26-15-11-20(2)12-16-26/h3-18H,1-2H3,(H2,28,29,30).
What are the key properties of [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate?
[3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate has a molecular weight of 552.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142536604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).