(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C24H32FN3O4S — CID 100736620

IUPAC(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O4S/c1-6-22(24(30)26-17(2)3)27(15-19-10-8-7-9-18(19)4)23(29)16-28(33(5,31)32)21-13-11-20(25)12-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30)/t22-/m0/s1
InChIKeyVOMPREPLNYPYGY-QFIPXVFZSA-N
MW477.60 g/mol
LogP3.23
Rot. Bonds10

About (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100736620) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID100736620
Molecular FormulaC24H32FN3O4S
Molecular Weight477.60 g/mol
Exact Mass477.21
IUPAC Name(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O4S/c1-6-22(24(30)26-17(2)3)27(15-19-10-8-7-9-18(19)4)23(29)16-28(33(5,31)32)21-13-11-20(25)12-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30)/t22-/m0/s1
InChIKeyVOMPREPLNYPYGY-QFIPXVFZSA-N
XLogP3.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055466
(2S)-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737555
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682334
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680431
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100737733
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125055504
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125097361
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 125104801
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682538
N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
N-methyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132673687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 100736620) is (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is VOMPREPLNYPYGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-6-22(24(30)26-17(2)3)27(15-19-10-8-7-9-18(19)4)23(29)16-28(33(5,31)32)21-13-11-20(25)12-14-21/h7-14,17,22H,6,15-16H2,1-5H3,(H,26,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 477.60 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100736620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).