N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C25H34FN3O4S — CID 132944994

IUPACN-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O4S/c1-6-19(4)27-25(31)23(7-2)28(16-20-10-8-9-18(3)15-20)24(30)17-29(34(5,32)33)22-13-11-21(26)12-14-22/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyIVQXOGWTHUODBM-UHFFFAOYSA-N
MW491.63 g/mol
LogP3.62
Rot. Bonds11

About N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132944994) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132944994
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC NameN-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34FN3O4S/c1-6-19(4)27-25(31)23(7-2)28(16-20-10-8-9-18(3)15-20)24(30)17-29(34(5,32)33)22-13-11-21(26)12-14-22/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,27,31)
InChIKeyIVQXOGWTHUODBM-UHFFFAOYSA-N
XLogP3.62
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669981
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 125090794
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669951
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100672581
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552637
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125098909
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132727552
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125097681
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082337
N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133227509
N-butan-2-yl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132727084
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100672037

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132944994) is N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is IVQXOGWTHUODBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-6-19(4)27-25(31)23(7-2)28(16-20-10-8-9-18(3)15-20)24(30)17-29(34(5,32)33)22-13-11-21(26)12-14-22/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,27,31).
What are the key properties of N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 491.63 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132944994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).