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

C27H24N2O7S2 — CID 142536643

IUPAC[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-19-6-16-25(17-7-19)37(31,32)35-23-12-8-21(9-13-23)28-27(30)29-22-10-14-24(15-11-22)36-38(33,34)26-5-3-4-20(2)18-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyQGZDCUJMSVNBMW-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.48
Rot. Bonds8

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

[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate (PubChem CID 142536643) has the molecular formula C27H24N2O7S2 and a molecular weight of 552.63 g/mol. Its IUPAC name is [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
PubChem CID142536643
Molecular FormulaC27H24N2O7S2
Molecular Weight552.63 g/mol
Exact Mass552.10
IUPAC Name[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4cccc(C)c4)cc3)cc2)cc1
InChIInChI=1S/C27H24N2O7S2/c1-19-6-16-25(17-7-19)37(31,32)35-23-12-8-21(9-13-23)28-27(30)29-22-10-14-24(15-11-22)36-38(33,34)26-5-3-4-20(2)18-26/h3-18H,1-2H3,(H2,28,29,30)
InChIKeyQGZDCUJMSVNBMW-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661533
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[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-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
(4-methylphenyl) 4-[(4-acetylphenyl)carbamoylcarbamoylamino]benzenesulfonate
CID 156630507

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The IUPAC name of [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate (CID 142536643) is [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate.
What is the SMILES notation for [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The canonical SMILES for [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)Nc3ccc(OS(=O)(=O)c4cccc(C)c4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
The InChIKey is QGZDCUJMSVNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S2/c1-19-6-16-25(17-7-19)37(31,32)35-23-12-8-21(9-13-23)28-27(30)29-22-10-14-24(15-11-22)36-38(33,34)26-5-3-4-20(2)18-26/h3-18H,1-2H3,(H2,28,29,30).
What are the key properties of [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate?
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-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 [4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate is sourced from PubChem (CID 142536643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).