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

C23H22N2O6S — CID 168860631

IUPACmethyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H22N2O6S/c1-15-8-4-6-10-19(15)25-23(27)24-17-12-13-18(22(26)30-3)20(14-17)31-32(28,29)21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H2,24,25,27)
InChIKeyWUJSFFRHHOOYBT-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.50
Rot. Bonds6

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

methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate (PubChem CID 168860631) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
PubChem CID168860631
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Namemethyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C23H22N2O6S/c1-15-8-4-6-10-19(15)25-23(27)24-17-12-13-18(22(26)30-3)20(14-17)31-32(28,29)21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H2,24,25,27)
InChIKeyWUJSFFRHHOOYBT-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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Related Compounds

methyl 2-(4-methoxyphenyl)sulfonyloxy-4-(phenylcarbamoylamino)benzoate
CID 168860625
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
methyl 4-chloro-2-[2-[(4-chloro-2-hydroxybenzoyl)amino]phenyl]sulfonyloxybenzoate
CID 59759944
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
[4-[[4-methyl-3-[(4-naphthalen-1-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] naphthalene-1-sulfonate
CID 155661494
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
methyl 2-[(3,4,5-trimethoxyphenyl)carbamoylamino]benzoate
CID 17374900
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
methyl 5-[(4-methylphenyl)carbamoylamino]-2-(4-methylphenyl)sulfonyloxybenzoate
CID 168860699

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate?
The IUPAC name of methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate (CID 168860631) is methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate?
The canonical SMILES for methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate is COC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1OS(=O)(=O)c1ccccc1C.
What is the InChIKey of methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate?
The InChIKey is WUJSFFRHHOOYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-15-8-4-6-10-19(15)25-23(27)24-17-12-13-18(22(26)30-3)20(14-17)31-32(28,29)21-11-7-5-9-16(21)2/h4-14H,1-3H3,(H2,24,25,27).
What are the key properties of methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate?
methyl 4-[(2-methylphenyl)carbamoylamino]-2-(2-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 4-[(2-methylphenyl)carbamoylamino]-2-(2-methylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 168860631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).