bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate

C32H26N4O8S2 — CID 155235085

IUPACbis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
SMILESO=C(Nc1ccccc1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4ccccc4)c3)c2)c1
InChIInChI=1S/C32H26N4O8S2/c37-31(33-23-10-3-1-4-11-23)35-25-14-7-16-27(20-25)43-45(39,40)29-18-9-19-30(22-29)46(41,42)44-28-17-8-15-26(21-28)36-32(38)34-24-12-5-2-6-13-24/h1-22H,(H2,33,35,37)(H2,34,36,38)
InChIKeyMNKOSIOZKYAHEA-UHFFFAOYSA-N
MW658.71 g/mol
LogP6.51
Rot. Bonds10

About bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate

bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate (PubChem CID 155235085) has the molecular formula C32H26N4O8S2 and a molecular weight of 658.71 g/mol. Its IUPAC name is bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
PubChem CID155235085
Molecular FormulaC32H26N4O8S2
Molecular Weight658.71 g/mol
Exact Mass658.12
IUPAC Namebis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
SMILESO=C(Nc1ccccc1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4ccccc4)c3)c2)c1
InChIInChI=1S/C32H26N4O8S2/c37-31(33-23-10-3-1-4-11-23)35-25-14-7-16-27(20-25)43-45(39,40)29-18-9-19-30(22-29)46(41,42)44-28-17-8-15-26(21-28)36-32(38)34-24-12-5-2-6-13-24/h1-22H,(H2,33,35,37)(H2,34,36,38)
InChIKeyMNKOSIOZKYAHEA-UHFFFAOYSA-N
XLogP6.51
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.71
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
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-[[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 4-chlorobenzenesulfonate
CID 155661518
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642

Frequently Asked Questions

What is the IUPAC name of bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate?
The IUPAC name of bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate (CID 155235085) is bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate?
The canonical SMILES for bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate is O=C(Nc1ccccc1)Nc1cccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3cccc(NC(=O)Nc4ccccc4)c3)c2)c1.
What is the InChIKey of bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate?
The InChIKey is MNKOSIOZKYAHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O8S2/c37-31(33-23-10-3-1-4-11-23)35-25-14-7-16-27(20-25)43-45(39,40)29-18-9-19-30(22-29)46(41,42)44-28-17-8-15-26(21-28)36-32(38)34-24-12-5-2-6-13-24/h1-22H,(H2,33,35,37)(H2,34,36,38).
What are the key properties of bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate?
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate has a molecular weight of 658.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155235085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).