[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate

C24H24N2O6S — CID 42983370

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
SMILESCOc1ccc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C24H24N2O6S/c1-15-9-10-16(2)19(13-15)26-23(27)22(17-7-5-4-6-8-17)32-24(28)18-11-12-20(31-3)21(14-18)33(25,29)30/h4-14,22H,1-3H3,(H,26,27)(H2,25,29,30)
InChIKeyPDPSGIUGMVNPOG-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.50
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate (PubChem CID 42983370) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
PubChem CID42983370
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
SMILESCOc1ccc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1S(N)(=O)=O
InChIInChI=1S/C24H24N2O6S/c1-15-9-10-16(2)19(13-15)26-23(27)22(17-7-5-4-6-8-17)32-24(28)18-11-12-20(31-3)21(14-18)33(25,29)30/h4-14,22H,1-3H3,(H,26,27)(H2,25,29,30)
InChIKeyPDPSGIUGMVNPOG-UHFFFAOYSA-N
XLogP3.50
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-chloro-3-sulfamoylbenzoate
CID 2714655
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate
CID 24527471
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-methylsulfonylbenzoate
CID 2665441
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 5218406
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7478355
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513203
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2,4-dimethoxybenzoate
CID 42963212
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-(dimethylamino)benzoate
CID 7667717
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methyl-4-nitrobenzoate
CID 7759450
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791714
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 4853970

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate (CID 42983370) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate is COc1ccc(C(=O)OC(C(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1S(N)(=O)=O.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate?
The InChIKey is PDPSGIUGMVNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15-9-10-16(2)19(13-15)26-23(27)22(17-7-5-4-6-8-17)32-24(28)18-11-12-20(31-3)21(14-18)33(25,29)30/h4-14,22H,1-3H3,(H,26,27)(H2,25,29,30).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate has a molecular weight of 468.53 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methoxy-3-sulfamoylbenzoate is sourced from PubChem (CID 42983370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).