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

C44H32Cl2N4O14S4 — CID 155659632

IUPACbis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5ccc(Cl)cc5)c4)c3)c2)c1
InChIInChI=1S/C44H32Cl2N4O14S4/c45-29-16-20-39(21-17-29)65(53,54)61-35-10-1-6-31(24-35)47-43(51)49-33-8-3-12-37(26-33)63-67(57,58)41-14-5-15-42(28-41)68(59,60)64-38-13-4-9-34(27-38)50-44(52)48-32-7-2-11-36(25-32)62-66(55,56)40-22-18-30(46)19-23-40/h1-28H,(H2,47,49,51)(H2,48,50,52)
InChIKeyOGMZWFULXQRFLF-UHFFFAOYSA-N
MW1039.93 g/mol
LogP9.35
Rot. Bonds16

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

bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (PubChem CID 155659632) has the molecular formula C44H32Cl2N4O14S4 and a molecular weight of 1039.93 g/mol. Its IUPAC name is bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
PubChem CID155659632
Molecular FormulaC44H32Cl2N4O14S4
Molecular Weight1039.93 g/mol
Exact Mass1038.02
IUPAC Namebis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESO=C(Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5ccc(Cl)cc5)c4)c3)c2)c1
InChIInChI=1S/C44H32Cl2N4O14S4/c45-29-16-20-39(21-17-29)65(53,54)61-35-10-1-6-31(24-35)47-43(51)49-33-8-3-12-37(26-33)63-67(57,58)41-14-5-15-42(28-41)68(59,60)64-38-13-4-9-34(27-38)50-44(52)48-32-7-2-11-36(25-32)62-66(55,56)40-22-18-30(46)19-23-40/h1-28H,(H2,47,49,51)(H2,48,50,52)
InChIKeyOGMZWFULXQRFLF-UHFFFAOYSA-N
XLogP9.35
TPSA255.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.93
LogP ≤ 59.35
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

[3-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
bis[3-[[3-(2-methylprop-2-enoxy)phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659657
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767

Frequently Asked Questions

What is the IUPAC name of bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The IUPAC name of bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (CID 155659632) is bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The canonical SMILES for bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is O=C(Nc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4cccc(OS(=O)(=O)c5ccc(Cl)cc5)c4)c3)c2)c1.
What is the InChIKey of bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The InChIKey is OGMZWFULXQRFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32Cl2N4O14S4/c45-29-16-20-39(21-17-29)65(53,54)61-35-10-1-6-31(24-35)47-43(51)49-33-8-3-12-37(26-33)63-67(57,58)41-14-5-15-42(28-41)68(59,60)64-38-13-4-9-34(27-38)50-44(52)48-32-7-2-11-36(25-32)62-66(55,56)40-22-18-30(46)19-23-40/h1-28H,(H2,47,49,51)(H2,48,50,52).
What are the key properties of bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate has a molecular weight of 1039.93 g/mol, XLogP of 9.35, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155659632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).