2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

C20H22F3N3O4S — CID 132675582

IUPAC2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H22F3N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)16-8-9-17(22)18(23)10-16/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyOKETUNXFCYLIFY-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.03
Rot. Bonds8

About 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide

2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132675582) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
PubChem CID132675582
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C20H22F3N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)16-8-9-17(22)18(23)10-16/h4-10,13H,11-12H2,1-3H3,(H,24,28)
InChIKeyOKETUNXFCYLIFY-UHFFFAOYSA-N
XLogP2.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132943269
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680899
2-[(3,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678516
(2S)-2-[benzyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100644177
(2R)-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100612697
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132729139
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132681958
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125073287
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100545770
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132678510
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132619424

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide (CID 132675582) is 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is OKETUNXFCYLIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-13(20(28)24-2)25(11-14-4-6-15(21)7-5-14)19(27)12-26(31(3,29)30)16-8-9-17(22)18(23)10-16/h4-10,13H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide?
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 457.47 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132675582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).