benzyl 4-carbamoyl-2-methylsulfonylbenzoate

C16H15NO5S — CID 69228158

IUPACbenzyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15NO5S/c1-23(20,21)14-9-12(15(17)18)7-8-13(14)16(19)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyWJLMEHLWLZLWIE-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.55
Rot. Bonds5

About benzyl 4-carbamoyl-2-methylsulfonylbenzoate

benzyl 4-carbamoyl-2-methylsulfonylbenzoate (PubChem CID 69228158) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is benzyl 4-carbamoyl-2-methylsulfonylbenzoate.

Molecular Properties

Compound Namebenzyl 4-carbamoyl-2-methylsulfonylbenzoate
PubChem CID69228158
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namebenzyl 4-carbamoyl-2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cc(C(N)=O)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15NO5S/c1-23(20,21)14-9-12(15(17)18)7-8-13(14)16(19)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18)
InChIKeyWJLMEHLWLZLWIE-UHFFFAOYSA-N
XLogP1.55
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-(methylsulfonamidomethyl)-2-sulfamoylbenzoate
CID 17937780
2-({2-[(Methylamino)carbonyl]phenyl}sulfinyl)benzyl acetate
CID 2824945
Methyl 1,1,3-trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylate
CID 5062203
Methyl 2-[(benzoylamino)sulfonyl]benzoate
CID 753816
(4-Methylphenyl)methyl 3-(benzylsulfamoyl)benzoate
CID 2568056
Methyl 2-chlorosulfonyl-4-(methanesulfonylaminomethyl) benzoate
CID 22494947
1-(6-Carbamoyl-9,10,10-trioxothioxanthen-2-yl)ethyl acetate
CID 10761876
Methyl 3-[(2-fluorobenzoyl)sulfamoyl]benzoate
CID 53586948
Ethyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 60580715
4-[Fluoro(methoxy)methyl]-3-sulfamoylbenzamide
CID 90990127
2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1lambda6-benzoxathiepine-8-carboxamide
CID 175961713
3-Mesylbenzyl benzoate
CID 101635019

Frequently Asked Questions

What is the IUPAC name of benzyl 4-carbamoyl-2-methylsulfonylbenzoate?
The IUPAC name of benzyl 4-carbamoyl-2-methylsulfonylbenzoate (CID 69228158) is benzyl 4-carbamoyl-2-methylsulfonylbenzoate.
What is the SMILES notation for benzyl 4-carbamoyl-2-methylsulfonylbenzoate?
The canonical SMILES for benzyl 4-carbamoyl-2-methylsulfonylbenzoate is CS(=O)(=O)c1cc(C(N)=O)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-carbamoyl-2-methylsulfonylbenzoate?
The InChIKey is WJLMEHLWLZLWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-23(20,21)14-9-12(15(17)18)7-8-13(14)16(19)22-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,17,18).
What are the key properties of benzyl 4-carbamoyl-2-methylsulfonylbenzoate?
benzyl 4-carbamoyl-2-methylsulfonylbenzoate has a molecular weight of 333.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-carbamoyl-2-methylsulfonylbenzoate is sourced from PubChem (CID 69228158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).