[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C25H31F2N3O7S — CID 4015571

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)C(C)C)c1
InChIInChI=1S/C25H31F2N3O7S/c1-5-30(6-2)38(34,35)20-9-7-8-17(14-20)23(32)29-22(16(3)4)24(33)36-15-21(31)28-18-10-12-19(13-11-18)37-25(26)27/h7-14,16,22,25H,5-6,15H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyCEZSYPGITFISHP-UHFFFAOYSA-N
MW555.60 g/mol
LogP3.25
Rot. Bonds13

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 4015571) has the molecular formula C25H31F2N3O7S and a molecular weight of 555.60 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID4015571
Molecular FormulaC25H31F2N3O7S
Molecular Weight555.60 g/mol
Exact Mass555.19
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)C(C)C)c1
InChIInChI=1S/C25H31F2N3O7S/c1-5-30(6-2)38(34,35)20-9-7-8-17(14-20)23(32)29-22(16(3)4)24(33)36-15-21(31)28-18-10-12-19(13-11-18)37-25(26)27/h7-14,16,22,25H,5-6,15H2,1-4H3,(H,28,31)(H,29,32)
InChIKeyCEZSYPGITFISHP-UHFFFAOYSA-N
XLogP3.25
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 5025825
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 98398450
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 25387157
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
[2-[2-chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 4148507
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566168
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-benzamidopropanoate
CID 55305715
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926800
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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 4015571) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)C(C)C)c1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is CEZSYPGITFISHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O7S/c1-5-30(6-2)38(34,35)20-9-7-8-17(14-20)23(32)29-22(16(3)4)24(33)36-15-21(31)28-18-10-12-19(13-11-18)37-25(26)27/h7-14,16,22,25H,5-6,15H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 555.60 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 4015571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).