bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

C48H40N6O12S2 — CID 155659667

IUPACbis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCc1cccc(NC(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(OC(=O)Nc7cccc(C)c7)c6)c5)c4)c3)c2)c1
InChIInChI=1S/C48H40N6O12S2/c1-31-10-3-12-33(24-31)53-47(57)63-39-18-5-14-35(26-39)49-45(55)51-37-16-7-20-41(28-37)65-67(59,60)43-22-9-23-44(30-43)68(61,62)66-42-21-8-17-38(29-42)52-46(56)50-36-15-6-19-40(27-36)64-48(58)54-34-13-4-11-32(2)25-34/h3-30H,1-2H3,(H,53,57)(H,54,58)(H2,49,51,55)(H2,50,52,56)
InChIKeyTZPYHJDTTHERCL-UHFFFAOYSA-N
MW957.01 g/mol
LogP10.35
Rot. Bonds14

About bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (PubChem CID 155659667) has the molecular formula C48H40N6O12S2 and a molecular weight of 957.01 g/mol. Its IUPAC name is bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
PubChem CID155659667
Molecular FormulaC48H40N6O12S2
Molecular Weight957.01 g/mol
Exact Mass956.21
IUPAC Namebis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCc1cccc(NC(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(OC(=O)Nc7cccc(C)c7)c6)c5)c4)c3)c2)c1
InChIInChI=1S/C48H40N6O12S2/c1-31-10-3-12-33(24-31)53-47(57)63-39-18-5-14-35(26-39)49-45(55)51-37-16-7-20-41(28-37)65-67(59,60)43-22-9-23-44(30-43)68(61,62)66-42-21-8-17-38(29-42)52-46(56)50-36-15-6-19-40(27-36)64-48(58)54-34-13-4-11-32(2)25-34/h3-30H,1-2H3,(H,53,57)(H,54,58)(H2,49,51,55)(H2,50,52,56)
InChIKeyTZPYHJDTTHERCL-UHFFFAOYSA-N
XLogP10.35
TPSA245.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500957.01
LogP ≤ 510.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(3-methylphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-methylphenyl)carbamoylamino]phenoxy]sulfanylphenyl]benzenesulfonate
CID 155244317
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[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
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490

Frequently Asked Questions

What is the IUPAC name of bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The IUPAC name of bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (CID 155659667) is bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The canonical SMILES for bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is Cc1cccc(NC(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cccc(OC(=O)Nc7cccc(C)c7)c6)c5)c4)c3)c2)c1.
What is the InChIKey of bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The InChIKey is TZPYHJDTTHERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N6O12S2/c1-31-10-3-12-33(24-31)53-47(57)63-39-18-5-14-35(26-39)49-45(55)51-37-16-7-20-41(28-37)65-67(59,60)43-22-9-23-44(30-43)68(61,62)66-42-21-8-17-38(29-42)52-46(56)50-36-15-6-19-40(27-36)64-48(58)54-34-13-4-11-32(2)25-34/h3-30H,1-2H3,(H,53,57)(H,54,58)(H2,49,51,55)(H2,50,52,56).
What are the key properties of bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate has a molecular weight of 957.01 g/mol, XLogP of 10.35, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155659667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).