[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

C24H23NO6S — CID 16518348

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S/c1-15-4-8-17(9-5-15)22(26)23(18-10-6-16(2)7-11-18)31-24(27)20-14-19(32(25,28)29)12-13-21(20)30-3/h4-14,23H,1-3H3,(H2,25,28,29)
InChIKeyGKNASROEVJXRPL-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.74
Rot. Bonds7

About [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate

[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 16518348) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID16518348
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OC(C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S/c1-15-4-8-17(9-5-15)22(26)23(18-10-6-16(2)7-11-18)31-24(27)20-14-19(32(25,28)29)12-13-21(20)30-3/h4-14,23H,1-3H3,(H2,25,28,29)
InChIKeyGKNASROEVJXRPL-UHFFFAOYSA-N
XLogP3.74
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467961
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985997
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890664
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
(2-oxo-1,2-diphenylethyl) 2-chloro-5-sulfamoylbenzoate
CID 42985828
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467911
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
ethyl 5-[2-(2-methoxy-5-sulfamoylbenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16518430
2-methoxy-5-sulfamoylbenzamide;hydrochloride
CID 22748858
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365

Frequently Asked Questions

What is the IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate (CID 16518348) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OC(C(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is GKNASROEVJXRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-15-4-8-17(9-5-15)22(26)23(18-10-6-16(2)7-11-18)31-24(27)20-14-19(32(25,28)29)12-13-21(20)30-3/h4-14,23H,1-3H3,(H2,25,28,29).
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 453.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 16518348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).