bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate

C32H30N4O12S2 — CID 155659611

IUPACbis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate
SMILESCS(=O)(=O)Oc1cccc(NC(=O)Nc2cccc(OC(=O)CCC(=O)Oc3cccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)c3)c2)c1
InChIInChI=1S/C32H30N4O12S2/c1-49(41,42)47-27-13-5-9-23(19-27)35-31(39)33-21-7-3-11-25(17-21)45-29(37)15-16-30(38)46-26-12-4-8-22(18-26)34-32(40)36-24-10-6-14-28(20-24)48-50(2,43)44/h3-14,17-20H,15-16H2,1-2H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyGDZGWBQIVHOGFY-UHFFFAOYSA-N
MW726.74 g/mol
LogP4.94
Rot. Bonds13

About bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate

bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate (PubChem CID 155659611) has the molecular formula C32H30N4O12S2 and a molecular weight of 726.74 g/mol. Its IUPAC name is bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate.

Molecular Properties

Compound Namebis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate
PubChem CID155659611
Molecular FormulaC32H30N4O12S2
Molecular Weight726.74 g/mol
Exact Mass726.13
IUPAC Namebis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate
SMILESCS(=O)(=O)Oc1cccc(NC(=O)Nc2cccc(OC(=O)CCC(=O)Oc3cccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)c3)c2)c1
InChIInChI=1S/C32H30N4O12S2/c1-49(41,42)47-27-13-5-9-23(19-27)35-31(39)33-21-7-3-11-25(17-21)45-29(37)15-16-30(38)46-26-12-4-8-22(18-26)34-32(40)36-24-10-6-14-28(20-24)48-50(2,43)44/h3-14,17-20H,15-16H2,1-2H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyGDZGWBQIVHOGFY-UHFFFAOYSA-N
XLogP4.94
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.74
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-(methanesulfonamido)phenyl] propanoate
CID 154228160
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580

Frequently Asked Questions

What is the IUPAC name of bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate?
The IUPAC name of bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate (CID 155659611) is bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate.
What is the SMILES notation for bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate?
The canonical SMILES for bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate is CS(=O)(=O)Oc1cccc(NC(=O)Nc2cccc(OC(=O)CCC(=O)Oc3cccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)c3)c2)c1.
What is the InChIKey of bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate?
The InChIKey is GDZGWBQIVHOGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O12S2/c1-49(41,42)47-27-13-5-9-23(19-27)35-31(39)33-21-7-3-11-25(17-21)45-29(37)15-16-30(38)46-26-12-4-8-22(18-26)34-32(40)36-24-10-6-14-28(20-24)48-50(2,43)44/h3-14,17-20H,15-16H2,1-2H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate?
bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate has a molecular weight of 726.74 g/mol, XLogP of 4.94, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate is sourced from PubChem (CID 155659611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).