methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate

C22H20N2O7S — CID 168860625

IUPACmethyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1OS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O7S/c1-29-17-9-11-18(12-10-17)32(27,28)31-20-14-16(8-13-19(20)21(25)30-2)24-22(26)23-15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,23,24,26)
InChIKeyLVSAFKCYDSHYBT-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate

methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate (PubChem CID 168860625) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
PubChem CID168860625
Molecular FormulaC22H20N2O7S
Molecular Weight456.48 g/mol
Exact Mass456.10
IUPAC Namemethyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1OS(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H20N2O7S/c1-29-17-9-11-18(12-10-17)32(27,28)31-20-14-16(8-13-19(20)21(25)30-2)24-22(26)23-15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,23,24,26)
InChIKeyLVSAFKCYDSHYBT-UHFFFAOYSA-N
XLogP3.89
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.89
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

[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699
4-[(3-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 168860638
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
CID 168860631
methyl 5-(4-methylphenyl)sulfonyloxy-2-(naphthalen-2-ylcarbamoylamino)benzoate
CID 168860688
[4-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
1,3-bis(4-methoxyphenyl)urea
CID 139045428
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
2-methoxy-N-methyl-4-(phenylcarbamoylamino)benzamide
CID 58730700

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate?
The IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate (CID 168860625) is methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1OS(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate?
The InChIKey is LVSAFKCYDSHYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-29-17-9-11-18(12-10-17)32(27,28)31-20-14-16(8-13-19(20)21(25)30-2)24-22(26)23-15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,23,24,26).
What are the key properties of methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate?
methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate has a molecular weight of 456.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 168860625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).