[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate

C22H19NO5S — CID 7724467

IUPAC[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H19NO5S/c1-29(26,27)20-10-6-5-9-19(20)22(25)28-15-16-11-13-17(14-12-16)21(24)23-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,23,24)
InChIKeySXMJUPPQORBVDQ-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.70
Rot. Bonds6

About [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate

[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate (PubChem CID 7724467) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
PubChem CID7724467
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C22H19NO5S/c1-29(26,27)20-10-6-5-9-19(20)22(25)28-15-16-11-13-17(14-12-16)21(24)23-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,23,24)
InChIKeySXMJUPPQORBVDQ-UHFFFAOYSA-N
XLogP3.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
ethyl 4-[(2-methylsulfonylbenzoyl)amino]benzoate
CID 7267042
(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
[4-(phenylcarbamoyl)phenyl]methyl 5-methylpyrazine-2-carboxylate
CID 8634406
[4-(phenylcarbamoyl)phenyl]methyl 2-methyl-2-phenylpropanoate
CID 7984589
[4-(phenylcarbamoyl)phenyl]methyl 1H-pyrazole-5-carboxylate
CID 46428826
[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 24577349
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
[4-(phenylcarbamoyl)phenyl]methyl 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629616

Frequently Asked Questions

What is the IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate?
The IUPAC name of [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate (CID 7724467) is [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate.
What is the SMILES notation for [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate?
The canonical SMILES for [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCc1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate?
The InChIKey is SXMJUPPQORBVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-29(26,27)20-10-6-5-9-19(20)22(25)28-15-16-11-13-17(14-12-16)21(24)23-18-7-3-2-4-8-18/h2-14H,15H2,1H3,(H,23,24).
What are the key properties of [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate?
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate has a molecular weight of 409.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate is sourced from PubChem (CID 7724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).