N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

C22H27F2N3O5S — CID 31743532

IUPACN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCOc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27F2N3O5S/c1-6-32-17-11-10-14(12-18(17)33(30,31)27(4)5)25-22(29)20(13(2)3)26-21(28)19-15(23)8-7-9-16(19)24/h7-13,20H,6H2,1-5H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeySWXZZTQLGBAXLP-FQEVSTJZSA-N
MW483.54 g/mol
LogP3.01
Rot. Bonds9

About N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide

N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (PubChem CID 31743532) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
PubChem CID31743532
Molecular FormulaC22H27F2N3O5S
Molecular Weight483.54 g/mol
Exact Mass483.16
IUPAC NameN-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
SMILESCCOc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C22H27F2N3O5S/c1-6-32-17-11-10-14(12-18(17)33(30,31)27(4)5)25-22(29)20(13(2)3)26-21(28)19-15(23)8-7-9-16(19)24/h7-13,20H,6H2,1-5H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeySWXZZTQLGBAXLP-FQEVSTJZSA-N
XLogP3.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942871
(2R)-2-acetamido-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-methylbutanamide
CID 9470181
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 119273214
(2S)-2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-4-methylpentanamide
CID 119693219
N-[1-(4-ethoxy-3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 42916532
N-[1-[4-(dimethylamino)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 78776471
2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]pentanamide;hydrochloride
CID 119273235
2-amino-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-3-methoxypropanamide;hydrochloride
CID 120984636
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55337258
2-(2-bromo-4-fluorophenoxy)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]propanamide
CID 43077928
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-2-(methylamino)acetamide
CID 119693183

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The IUPAC name of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide (CID 31743532) is N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is CCOc1ccc(NC(=O)[C@@H](NC(=O)c2c(F)cccc2F)C(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
The InChIKey is SWXZZTQLGBAXLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c1-6-32-17-11-10-14(12-18(17)33(30,31)27(4)5)25-22(29)20(13(2)3)26-21(28)19-15(23)8-7-9-16(19)24/h7-13,20H,6H2,1-5H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide?
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide has a molecular weight of 483.54 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide is sourced from PubChem (CID 31743532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).