[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate

C21H20N2O5S — CID 150762538

IUPAC[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccc(O)cc3)c2)c1
InChIInChI=1S/C21H20N2O5S/c1-14-6-7-15(2)20(12-14)29(26,27)28-19-5-3-4-17(13-19)23-21(25)22-16-8-10-18(24)11-9-16/h3-13,24H,1-2H3,(H2,22,23,25)
InChIKeyJYDFKPNCESSYBH-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.42
Rot. Bonds5

About [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate

[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 150762538) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID150762538
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccc(O)cc3)c2)c1
InChIInChI=1S/C21H20N2O5S/c1-14-6-7-15(2)20(12-14)29(26,27)28-19-5-3-4-17(13-19)23-21(25)22-16-8-10-18(24)11-9-16/h3-13,24H,1-2H3,(H2,22,23,25)
InChIKeyJYDFKPNCESSYBH-UHFFFAOYSA-N
XLogP4.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(2,4,6-trimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 142536673
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[3-[[3-[[3-(3-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl]carbamoylamino]phenyl] 3-methylbenzenesulfonate
CID 155661473
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
[3-[[4-[4-[(3-methylsulfonyloxyphenyl)carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] methanesulfonate
CID 155661523
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
[3-[[2-methyl-3-[(3-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661475
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
bis[3-[[3-[(3-methylphenyl)carbamoyloxy]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155659667
[3-[[3-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536543

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate (CID 150762538) is [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)Oc2cccc(NC(=O)Nc3ccc(O)cc3)c2)c1.
What is the InChIKey of [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is JYDFKPNCESSYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14-6-7-15(2)20(12-14)29(26,27)28-19-5-3-4-17(13-19)23-21(25)22-16-8-10-18(24)11-9-16/h3-13,24H,1-2H3,(H2,22,23,25).
What are the key properties of [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate?
[3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 412.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxyphenyl)carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 150762538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).