(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C22H27F2N3O4S — CID 100687099

IUPAC(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-8-10-18(23)11-9-17)21(28)14-27(32(4,30)31)20-7-5-6-19(24)12-20/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyVKMGMPZBNFJXMZ-INIZCTEOSA-N
MW467.54 g/mol
LogP2.67
Rot. Bonds9

About (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100687099) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100687099
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H27F2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-8-10-18(23)11-9-17)21(28)14-27(32(4,30)31)20-7-5-6-19(24)12-20/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1
InChIKeyVKMGMPZBNFJXMZ-INIZCTEOSA-N
XLogP2.67
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666532
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100701787
(2R)-2-[(4-fluorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 100686221
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725581
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226594
2-[(4-bromophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132619424
2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132676457
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680760
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678875
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093510
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093509
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125099136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100687099) is (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VKMGMPZBNFJXMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-15(2)25-22(29)16(3)26(13-17-8-10-18(23)11-9-17)21(28)14-27(32(4,30)31)20-7-5-6-19(24)12-20/h5-12,15-16H,13-14H2,1-4H3,(H,25,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 467.54 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100687099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).