bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate

C34H30N4O14S4 — CID 155659665

IUPACbis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc(S(=O)(=O)Oc4ccc(NC(=O)Nc5ccc(OS(C)(=O)=O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C34H30N4O14S4/c1-53(41,42)49-27-14-6-23(7-15-27)35-33(39)37-25-10-18-29(19-11-25)51-55(45,46)31-4-3-5-32(22-31)56(47,48)52-30-20-12-26(13-21-30)38-34(40)36-24-8-16-28(17-9-24)50-54(2,43)44/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyLTSDALOKSMFIKY-UHFFFAOYSA-N
MW846.90 g/mol
LogP5.19
Rot. Bonds14

About bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate

bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate (PubChem CID 155659665) has the molecular formula C34H30N4O14S4 and a molecular weight of 846.90 g/mol. Its IUPAC name is bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
PubChem CID155659665
Molecular FormulaC34H30N4O14S4
Molecular Weight846.90 g/mol
Exact Mass846.06
IUPAC Namebis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc(S(=O)(=O)Oc4ccc(NC(=O)Nc5ccc(OS(C)(=O)=O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C34H30N4O14S4/c1-53(41,42)49-27-14-6-23(7-15-27)35-33(39)37-25-10-18-29(19-11-25)51-55(45,46)31-4-3-5-32(22-31)56(47,48)52-30-20-12-26(13-21-30)38-34(40)36-24-8-16-28(17-9-24)50-54(2,43)44/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40)
InChIKeyLTSDALOKSMFIKY-UHFFFAOYSA-N
XLogP5.19
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.90
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[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-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
[2-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 175961695
[4-[[3-[[[4-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]methyl]phenyl]methylcarbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661533
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate?
The IUPAC name of bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate (CID 155659665) is bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate?
The canonical SMILES for bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate is CS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(OS(=O)(=O)c3cccc(S(=O)(=O)Oc4ccc(NC(=O)Nc5ccc(OS(C)(=O)=O)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate?
The InChIKey is LTSDALOKSMFIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O14S4/c1-53(41,42)49-27-14-6-23(7-15-27)35-33(39)37-25-10-18-29(19-11-25)51-55(45,46)31-4-3-5-32(22-31)56(47,48)52-30-20-12-26(13-21-30)38-34(40)36-24-8-16-28(17-9-24)50-54(2,43)44/h3-22H,1-2H3,(H2,35,37,39)(H2,36,38,40).
What are the key properties of bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate?
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate has a molecular weight of 846.90 g/mol, XLogP of 5.19, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155659665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).