methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate

C21H19NO4S — CID 68822710

IUPACmethyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H19NO4S/c1-26-21(23)19-9-5-6-16(14-19)15-22-27(24,25)20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3
InChIKeyUNYKTMYIAIIHDZ-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate

methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 68822710) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
PubChem CID68822710
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C21H19NO4S/c1-26-21(23)19-9-5-6-16(14-19)15-22-27(24,25)20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3
InChIKeyUNYKTMYIAIIHDZ-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893
methyl 4-[(3-methoxyphenyl)methylsulfamoyl]benzoate
CID 26528153
methyl 3-[[(2,4,6-trimethylphenyl)sulfonylamino]methyl]benzoate
CID 134944324
methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
CID 31770306
methyl 3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfamoyl]benzoate
CID 94008888
3-[4-(benzylsulfamoyl)phenyl]-N-butyl-N-methylbenzamide
CID 46385991
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
methyl 4-(benzylsulfamoyl)-2-methoxybenzoate
CID 66601229
4-[4-(benzylsulfamoyl)phenyl]-N-(4-methoxyphenyl)benzamide
CID 46385858
4-[4-(benzylsulfamoyl)phenyl]-N-phenylbenzamide
CID 46385849
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate (CID 68822710) is methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate is COC(=O)c1cccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is UNYKTMYIAIIHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-26-21(23)19-9-5-6-16(14-19)15-22-27(24,25)20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3.
What are the key properties of methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate?
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 381.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 68822710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).