[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate

C27H24N2O7S2 — CID 142536490

IUPAC[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(NC(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O7S2/c1-19-13-21(17-23(15-19)35-37(31,32)25-9-5-3-6-10-25)28-27(30)29-22-14-20(2)16-24(18-22)36-38(33,34)26-11-7-4-8-12-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyQIVGEAOPWARIMK-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.48
Rot. Bonds8

About [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate

[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate (PubChem CID 142536490) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
PubChem CID142536490
Molecular FormulaC27H24N2O7S2
Molecular Weight552.63 g/mol
Exact Mass552.10
IUPAC Name[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
SMILESCc1cc(NC(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O7S2/c1-19-13-21(17-23(15-19)35-37(31,32)25-9-5-3-6-10-25)28-27(30)29-22-14-20(2)16-24(18-22)36-38(33,34)26-11-7-4-8-12-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyQIVGEAOPWARIMK-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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Related Compounds

[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
CID 23206315
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate?
The IUPAC name of [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate (CID 142536490) is [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate is Cc1cc(NC(=O)Nc2cc(C)cc(OS(=O)(=O)c3ccccc3)c2)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate?
The InChIKey is QIVGEAOPWARIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-19-13-21(17-23(15-19)35-37(31,32)25-9-5-3-6-10-25)28-27(30)29-22-14-20(2)16-24(18-22)36-38(33,34)26-11-7-4-8-12-26/h3-18H,1-2H3,(H2,28,29,30).
What are the key properties of [3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate?
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate 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-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 142536490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).