methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate

C23H22N2O6S — CID 168860699

IUPACmethyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O6S/c1-15-4-8-17(9-5-15)24-23(27)25-18-10-13-21(20(14-18)22(26)30-3)31-32(28,29)19-11-6-16(2)7-12-19/h4-14H,1-3H3,(H2,24,25,27)
InChIKeyVEVPZDICDSIPPZ-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.50
Rot. Bonds6

About methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate

methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate (PubChem CID 168860699) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
PubChem CID168860699
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22N2O6S/c1-15-4-8-17(9-5-15)24-23(27)25-18-10-13-21(20(14-18)22(26)30-3)31-32(28,29)19-11-6-16(2)7-12-19/h4-14H,1-3H3,(H2,24,25,27)
InChIKeyVEVPZDICDSIPPZ-UHFFFAOYSA-N
XLogP4.50
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate (CID 168860699) is methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate is COC(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate?
The InChIKey is VEVPZDICDSIPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-15-4-8-17(9-5-15)24-23(27)25-18-10-13-21(20(14-18)22(26)30-3)31-32(28,29)19-11-6-16(2)7-12-19/h4-14H,1-3H3,(H2,24,25,27).
What are the key properties of methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate?
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate has a molecular weight of 454.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 168860699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).