[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate

C25H20N2O7S2 — CID 170165619

IUPAC[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
SMILESNC(=O)N(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O7S2/c26-25(28)27(19-11-15-21(16-12-19)33-35(29,30)23-7-3-1-4-8-23)20-13-17-22(18-14-20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,(H2,26,28)
InChIKeyOZSAZAIITICFPF-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.44
Rot. Bonds8

About [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate

[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate (PubChem CID 170165619) has the molecular formula C25H20N2O7S2 and a molecular weight of 524.58 g/mol. Its IUPAC name is [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
PubChem CID170165619
Molecular FormulaC25H20N2O7S2
Molecular Weight524.58 g/mol
Exact Mass524.07
IUPAC Name[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate
SMILESNC(=O)N(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H20N2O7S2/c26-25(28)27(19-11-15-21(16-12-19)33-35(29,30)23-7-3-1-4-8-23)20-13-17-22(18-14-20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,(H2,26,28)
InChIKeyOZSAZAIITICFPF-UHFFFAOYSA-N
XLogP4.44
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate?
The IUPAC name of [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate (CID 170165619) is [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate?
The canonical SMILES for [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate is NC(=O)N(c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate?
The InChIKey is OZSAZAIITICFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7S2/c26-25(28)27(19-11-15-21(16-12-19)33-35(29,30)23-7-3-1-4-8-23)20-13-17-22(18-14-20)34-36(31,32)24-9-5-2-6-10-24/h1-18H,(H2,26,28).
What are the key properties of [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate?
[4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate has a molecular weight of 524.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(benzenesulfonyloxy)-N-carbamoylanilino]phenyl] benzenesulfonate is sourced from PubChem (CID 170165619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).