2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C25H24ClFN2O3S — CID 55654046

IUPAC2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C25H24ClFN2O3S/c1-33-13-12-23(29-24(30)21-10-2-3-11-22(21)26)25(31)28-19-8-4-6-17(14-19)16-32-20-9-5-7-18(27)15-20/h2-11,14-15,23H,12-13,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyFAJMKDSPFCKKEF-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.55
Rot. Bonds10

About 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55654046) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55654046
Molecular FormulaC25H24ClFN2O3S
Molecular Weight487.00 g/mol
Exact Mass486.12
IUPAC Name2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(COc2cccc(F)c2)c1
InChIInChI=1S/C25H24ClFN2O3S/c1-33-13-12-23(29-24(30)21-10-2-3-11-22(21)26)25(31)28-19-8-4-6-17(14-19)16-32-20-9-5-7-18(27)15-20/h2-11,14-15,23H,12-13,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyFAJMKDSPFCKKEF-UHFFFAOYSA-N
XLogP5.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
N-[1-[(3-butoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55749186
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 69492394
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[(2S)-1-[[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41259348
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939268
2-chloro-N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 34516804
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)anilino]butan-2-yl]benzamide
CID 55719696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55654046) is 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(COc2cccc(F)c2)c1.
What is the InChIKey of 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FAJMKDSPFCKKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-33-13-12-23(29-24(30)21-10-2-3-11-22(21)26)25(31)28-19-8-4-6-17(14-19)16-32-20-9-5-7-18(27)15-20/h2-11,14-15,23H,12-13,16H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 487.00 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55654046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).