4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

C26H26FN3O4S — CID 156652914

IUPAC4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)C(Cc1ccccc1)C(=O)Nc1ccc(S(=O)NC2COC2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-30(26(32)19-7-9-20(27)10-8-19)24(15-18-5-3-2-4-6-18)25(31)28-21-11-13-23(14-12-21)35(33)29-22-16-34-17-22/h2-14,22,24,29H,15-17H2,1H3,(H,28,31)
InChIKeyAYXBHCJJGANGJI-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.16
Rot. Bonds9

About 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 156652914) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID156652914
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)C(Cc1ccccc1)C(=O)Nc1ccc(S(=O)NC2COC2)cc1
InChIInChI=1S/C26H26FN3O4S/c1-30(26(32)19-7-9-20(27)10-8-19)24(15-18-5-3-2-4-6-18)25(31)28-21-11-13-23(14-12-21)35(33)29-22-16-34-17-22/h2-14,22,24,29H,15-17H2,1H3,(H,28,31)
InChIKeyAYXBHCJJGANGJI-UHFFFAOYSA-N
XLogP3.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-1-methylpyrazole;4-fluoro-N-methyl-N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide;molecular hydrogen
CID 165122209
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
CID 156652761
2-[amino(benzoyl)amino]-N,3-diphenylpropanamide
CID 118301380
N-[4-[2-(dimethylamino)-3-phenylpropanoyl]phenyl]acetamide
CID 4534125
2-[acetyl-[(4-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 133215029
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
N-[(1R)-1-cyclohexylethyl]-4-[(4-fluorobenzoyl)amino]-N-methylbenzamide
CID 58708194
2-[tert-butylsulfinyl(methyl)amino]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 78162985
(2S)-N-(4-fluorophenyl)-2-(iodoamino)-3-phenylpropanamide
CID 163435267
(2S)-3-[4-[(4-fluorobenzoyl)amino]phenyl]-2-[methyl-[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 54225954
N-[1-(4-tert-butylsulfinamoylanilino)-1-oxo-3-phenylpropan-2-yl]-5-fluoropyridine-2-carboxamide
CID 156652880

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 156652914) is 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is CN(C(=O)c1ccc(F)cc1)C(Cc1ccccc1)C(=O)Nc1ccc(S(=O)NC2COC2)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is AYXBHCJJGANGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-30(26(32)19-7-9-20(27)10-8-19)24(15-18-5-3-2-4-6-18)25(31)28-21-11-13-23(14-12-21)35(33)29-22-16-34-17-22/h2-14,22,24,29H,15-17H2,1H3,(H,28,31).
What are the key properties of 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[1-[4-(oxetan-3-ylsulfinamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 156652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).