[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate

C24H23NO5S — CID 4830617

IUPAC[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc(C(=O)C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO5S/c1-16-7-11-18(12-8-16)22(26)23(19-13-9-17(2)10-14-19)30-24(27)20-5-4-6-21(15-20)25-31(3,28)29/h4-15,23,25H,1-3H3
InChIKeyPQLDIAQNANTQEF-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.46
Rot. Bonds7

About [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate

[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 4830617) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID4830617
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc(C(=O)C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H23NO5S/c1-16-7-11-18(12-8-16)22(26)23(19-13-9-17(2)10-14-19)30-24(27)20-5-4-6-21(15-20)25-31(3,28)29/h4-15,23,25H,1-3H3
InChIKeyPQLDIAQNANTQEF-UHFFFAOYSA-N
XLogP4.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
(2-oxo-1,2-diphenylethyl) 4-methyl-3-sulfamoylbenzoate
CID 55427927
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126177869
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(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] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 4830617) is [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate is Cc1ccc(C(=O)C(OC(=O)c2cccc(NS(C)(=O)=O)c2)c2ccc(C)cc2)cc1.
What is the InChIKey of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is PQLDIAQNANTQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-16-7-11-18(12-8-16)22(26)23(19-13-9-17(2)10-14-19)30-24(27)20-5-4-6-21(15-20)25-31(3,28)29/h4-15,23,25H,1-3H3.
What are the key properties of [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 437.52 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(4-methylphenyl)-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 4830617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).