(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

C23H30FN3O4S — CID 125066222

IUPAC(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-5-18-9-7-8-10-21(18)27(32(4,30)31)16-22(28)26(20(6-2)23(29)25-3)15-17-11-13-19(24)14-12-17/h7-14,20H,5-6,15-16H2,1-4H3,(H,25,29)/t20-/m1/s1
InChIKeyGTTSAHHXOZLZFX-HXUWFJFHSA-N
MW463.58 g/mol
LogP2.71
Rot. Bonds10

About (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 125066222) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID125066222
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-5-18-9-7-8-10-21(18)27(32(4,30)31)16-22(28)26(20(6-2)23(29)25-3)15-17-11-13-19(24)14-12-17/h7-14,20H,5-6,15-16H2,1-4H3,(H,25,29)/t20-/m1/s1
InChIKeyGTTSAHHXOZLZFX-HXUWFJFHSA-N
XLogP2.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132676411
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125087610
(2S)-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100582318
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132625383
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 132681980
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132677267
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]butanamide
CID 125069077
2-[(4-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132625618
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125101922
2-[benzyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132682991
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132727555
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132740034

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (CID 125066222) is (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](CC)C(=O)NC)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is GTTSAHHXOZLZFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-5-18-9-7-8-10-21(18)27(32(4,30)31)16-22(28)26(20(6-2)23(29)25-3)15-17-11-13-19(24)14-12-17/h7-14,20H,5-6,15-16H2,1-4H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 463.58 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 125066222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).