[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C24H29F2N3O6S — CID 5025825

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(F)cc2F)C(C)C)c1
InChIInChI=1S/C24H29F2N3O6S/c1-5-29(6-2)36(33,34)18-9-7-8-16(12-18)23(31)28-22(15(3)4)24(32)35-14-21(30)27-20-11-10-17(25)13-19(20)26/h7-13,15,22H,5-6,14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyRRFSZSGBFCZZPM-UHFFFAOYSA-N
MW525.57 g/mol
LogP2.93
Rot. Bonds11

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 5025825) has the molecular formula C24H29F2N3O6S and a molecular weight of 525.57 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID5025825
Molecular FormulaC24H29F2N3O6S
Molecular Weight525.57 g/mol
Exact Mass525.17
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(F)cc2F)C(C)C)c1
InChIInChI=1S/C24H29F2N3O6S/c1-5-29(6-2)36(33,34)18-9-7-8-16(12-18)23(31)28-22(15(3)4)24(32)35-14-21(30)27-20-11-10-17(25)13-19(20)26/h7-13,15,22H,5-6,14H2,1-4H3,(H,27,30)(H,28,31)
InChIKeyRRFSZSGBFCZZPM-UHFFFAOYSA-N
XLogP2.93
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 4015571
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2373388
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 98398450
3-(diethylsulfamoyl)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2488897
[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55925997
3-(diethylsulfamoyl)-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4238182
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 25387157
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926800
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926627
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 5025825) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(F)cc2F)C(C)C)c1.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is RRFSZSGBFCZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O6S/c1-5-29(6-2)36(33,34)18-9-7-8-16(12-18)23(31)28-22(15(3)4)24(32)35-14-21(30)27-20-11-10-17(25)13-19(20)26/h7-13,15,22H,5-6,14H2,1-4H3,(H,27,30)(H,28,31).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 525.57 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 5025825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).