(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate

C22H21NO4S — CID 2568056

IUPAC(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-10-12-19(13-11-17)16-27-22(24)20-8-5-9-21(14-20)28(25,26)23-15-18-6-3-2-4-7-18/h2-14,23H,15-16H2,1H3
InChIKeyNRKKLQDHLGOCIL-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.83
Rot. Bonds7

About (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate

(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate (PubChem CID 2568056) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate
PubChem CID2568056
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate
SMILESCc1ccc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C22H21NO4S/c1-17-10-12-19(13-11-17)16-27-22(24)20-8-5-9-21(14-20)28(25,26)23-15-18-6-3-2-4-7-18/h2-14,23H,15-16H2,1H3
InChIKeyNRKKLQDHLGOCIL-UHFFFAOYSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1287122
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CID 2437308
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CID 4800529
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CID 16332049
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CID 3385987
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CID 16245542
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CID 9324257
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CID 684905
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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate?
The IUPAC name of (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate (CID 2568056) is (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate is Cc1ccc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate?
The InChIKey is NRKKLQDHLGOCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-17-10-12-19(13-11-17)16-27-22(24)20-8-5-9-21(14-20)28(25,26)23-15-18-6-3-2-4-7-18/h2-14,23H,15-16H2,1H3.
What are the key properties of (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate?
(4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate has a molecular weight of 395.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2568056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).