[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate

C28H26N4O8S2 — CID 155661523

IUPAC[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)cc3)cc2)c1
InChIInChI=1S/C28H26N4O8S2/c1-41(35,36)39-25-7-3-5-23(17-25)31-27(33)29-21-13-9-19(10-14-21)20-11-15-22(16-12-20)30-28(34)32-24-6-4-8-26(18-24)40-42(2,37)38/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyNLRMTEKANPHSNM-UHFFFAOYSA-N
MW610.67 g/mol
LogP5.32
Rot. Bonds9

About [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate

[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate (PubChem CID 155661523) has the molecular formula C28H26N4O8S2 and a molecular weight of 610.67 g/mol. Its IUPAC name is [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
PubChem CID155661523
Molecular FormulaC28H26N4O8S2
Molecular Weight610.67 g/mol
Exact Mass610.12
IUPAC Name[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)cc3)cc2)c1
InChIInChI=1S/C28H26N4O8S2/c1-41(35,36)39-25-7-3-5-23(17-25)31-27(33)29-21-13-9-19(10-14-21)20-11-15-22(16-12-20)30-28(34)32-24-6-4-8-26(18-24)40-42(2,37)38/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyNLRMTEKANPHSNM-UHFFFAOYSA-N
XLogP5.32
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.67
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate with MolForge

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Related Compounds

bis[3-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl] butanedioate
CID 155659611
bis[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659665
[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-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[4-[[3-(1-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 1-phenylethanesulfonate
CID 154975485
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[4-[(4-methylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536657
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate?
The IUPAC name of [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate (CID 155661523) is [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate.
What is the SMILES notation for [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate?
The canonical SMILES for [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)Nc4cccc(OS(C)(=O)=O)c4)cc3)cc2)c1.
What is the InChIKey of [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate?
The InChIKey is NLRMTEKANPHSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O8S2/c1-41(35,36)39-25-7-3-5-23(17-25)31-27(33)29-21-13-9-19(10-14-21)20-11-15-22(16-12-20)30-28(34)32-24-6-4-8-26(18-24)40-42(2,37)38/h3-18H,1-2H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate?
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate has a molecular weight of 610.67 g/mol, XLogP of 5.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate is sourced from PubChem (CID 155661523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).