(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

C23H30FN3O4S — CID 100539027

IUPAC(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyNWTQVYSYMWVBOT-HXUWFJFHSA-N
MW463.58 g/mol
LogP2.93
Rot. Bonds11

About (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide

(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 100539027) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
PubChem CID100539027
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyNWTQVYSYMWVBOT-HXUWFJFHSA-N
XLogP2.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622871
(2S)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125067400
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132678888
(2S)-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607068
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132683804
2-[(4-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132677555
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132944958
(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
(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539164
2-[(4-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 132681980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide (CID 100539027) is (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
The InChIKey is NWTQVYSYMWVBOT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-4-15-25-23(29)20(5-2)26(16-18-11-7-6-8-12-18)22(28)17-27(32(3,30)31)21-14-10-9-13-19(21)24/h6-14,20H,4-5,15-17H2,1-3H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide?
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 463.58 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100539027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).