[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate

C31H32N2O7S2 — CID 142536673

IUPAC[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4c(C)cc(C)cc4C)c3)c2)c(C)c1
InChIInChI=1S/C31H32N2O7S2/c1-19-13-21(3)29(22(4)14-19)41(35,36)39-27-11-7-9-25(17-27)32-31(34)33-26-10-8-12-28(18-26)40-42(37,38)30-23(5)15-20(2)16-24(30)6/h7-18H,1-6H3,(H2,32,33,34)
InChIKeySAGXRAVYLUDDBY-UHFFFAOYSA-N
MW608.74 g/mol
LogP6.72
Rot. Bonds8

About [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate

[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 142536673) has the molecular formula C31H32N2O7S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID142536673
Molecular FormulaC31H32N2O7S2
Molecular Weight608.74 g/mol
Exact Mass608.17
IUPAC Name[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4c(C)cc(C)cc4C)c3)c2)c(C)c1
InChIInChI=1S/C31H32N2O7S2/c1-19-13-21(3)29(22(4)14-19)41(35,36)39-27-11-7-9-25(17-27)32-31(34)33-26-10-8-12-28(18-26)40-42(37,38)30-23(5)15-20(2)16-24(30)6/h7-18H,1-6H3,(H2,32,33,34)
InChIKeySAGXRAVYLUDDBY-UHFFFAOYSA-N
XLogP6.72
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 150762538
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
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
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
bis[3-[[3-(4-chlorophenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659632

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 142536673) is [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3cccc(OS(=O)(=O)c4c(C)cc(C)cc4C)c3)c2)c(C)c1.
What is the InChIKey of [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is SAGXRAVYLUDDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O7S2/c1-19-13-21(3)29(22(4)14-19)41(35,36)39-27-11-7-9-25(17-27)32-31(34)33-26-10-8-12-28(18-26)40-42(37,38)30-23(5)15-20(2)16-24(30)6/h7-18H,1-6H3,(H2,32,33,34).
What are the key properties of [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate?
[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 608.74 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 142536673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).