(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide

C26H28FN3O5S — CID 100626727

IUPAC(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H28FN3O5S/c1-19(26(32)28-2)29(17-20-9-7-8-12-24(20)27)25(31)18-30(36(3,33)34)21-13-15-23(16-14-21)35-22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyBZFNJPQNJQUOLY-LJQANCHMSA-N
MW513.59 g/mol
LogP3.55
Rot. Bonds10

About (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide

(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100626727) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100626727
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C26H28FN3O5S/c1-19(26(32)28-2)29(17-20-9-7-8-12-24(20)27)25(31)18-30(36(3,33)34)21-13-15-23(16-14-21)35-22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyBZFNJPQNJQUOLY-LJQANCHMSA-N
XLogP3.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 133151596
2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132681958
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625879
2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132633568
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132621062
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132611682
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626233
2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132690372
2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133199156
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132627817
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132616968
(2R)-2-[[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100626686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide (CID 100626727) is (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is BZFNJPQNJQUOLY-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-19(26(32)28-2)29(17-20-9-7-8-12-24(20)27)25(31)18-30(36(3,33)34)21-13-15-23(16-14-21)35-22-10-5-4-6-11-22/h4-16,19H,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 513.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100626727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).