bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

C50H44N6O12S2 — CID 155714852

IUPACbis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCc1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cc(NC(=O)Oc7ccc(C)cc7)ccc6C)c5)c4)c3)c2)cc1
InChIInChI=1S/C50H44N6O12S2/c1-31-14-22-39(23-15-31)65-49(59)53-37-20-18-33(3)45(28-37)55-47(57)51-35-8-5-10-41(26-35)67-69(61,62)43-12-7-13-44(30-43)70(63,64)68-42-11-6-9-36(27-42)52-48(58)56-46-29-38(21-19-34(46)4)54-50(60)66-40-24-16-32(2)17-25-40/h5-30H,1-4H3,(H,53,59)(H,54,60)(H2,51,55,57)(H2,52,56,58)
InChIKeyHXDIECHJANVNDM-UHFFFAOYSA-N
MW985.07 g/mol
LogP10.97
Rot. Bonds14

About bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate

bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (PubChem CID 155714852) has the molecular formula C50H44N6O12S2 and a molecular weight of 985.07 g/mol. Its IUPAC name is bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.

Molecular Properties

Compound Namebis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
PubChem CID155714852
Molecular FormulaC50H44N6O12S2
Molecular Weight985.07 g/mol
Exact Mass984.25
IUPAC Namebis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
SMILESCc1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cc(NC(=O)Oc7ccc(C)cc7)ccc6C)c5)c4)c3)c2)cc1
InChIInChI=1S/C50H44N6O12S2/c1-31-14-22-39(23-15-31)65-49(59)53-37-20-18-33(3)45(28-37)55-47(57)51-35-8-5-10-41(26-35)67-69(61,62)43-12-7-13-44(30-43)70(63,64)68-42-11-6-9-36(27-42)52-48(58)56-46-29-38(21-19-34(46)4)54-50(60)66-40-24-16-32(2)17-25-40/h5-30H,1-4H3,(H,53,59)(H,54,60)(H2,51,55,57)(H2,52,56,58)
InChIKeyHXDIECHJANVNDM-UHFFFAOYSA-N
XLogP10.97
TPSA245.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500985.07
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 142536643
(4-methylphenyl) 3-(phenylcarbamoylcarbamoylamino)benzenesulfonate
CID 156630505
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[3-(methylcarbamoylamino)phenyl] N-(4-methylphenyl)carbamate
CID 134123027
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538

Frequently Asked Questions

What is the IUPAC name of bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The IUPAC name of bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate (CID 155714852) is bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate.
What is the SMILES notation for bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The canonical SMILES for bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is Cc1ccc(OC(=O)Nc2ccc(C)c(NC(=O)Nc3cccc(OS(=O)(=O)c4cccc(S(=O)(=O)Oc5cccc(NC(=O)Nc6cc(NC(=O)Oc7ccc(C)cc7)ccc6C)c5)c4)c3)c2)cc1.
What is the InChIKey of bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
The InChIKey is HXDIECHJANVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N6O12S2/c1-31-14-22-39(23-15-31)65-49(59)53-37-20-18-33(3)45(28-37)55-47(57)51-35-8-5-10-41(26-35)67-69(61,62)43-12-7-13-44(30-43)70(63,64)68-42-11-6-9-36(27-42)52-48(58)56-46-29-38(21-19-34(46)4)54-50(60)66-40-24-16-32(2)17-25-40/h5-30H,1-4H3,(H,53,59)(H,54,60)(H2,51,55,57)(H2,52,56,58).
What are the key properties of bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate?
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate has a molecular weight of 985.07 g/mol, XLogP of 10.97, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate is sourced from PubChem (CID 155714852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).