N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C25H25FN2O4S — CID 18903991

IUPACN-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C25H25FN2O4S/c1-4-23(25(30)28-21-15-17(31-2)12-13-22(21)32-3)33-18-9-7-8-16(14-18)27-24(29)19-10-5-6-11-20(19)26/h5-15,23H,4H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyWTNRMAFKKOTDIR-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.60
Rot. Bonds9

About N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18903991) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18903991
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC NameN-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1cc(OC)ccc1OC
InChIInChI=1S/C25H25FN2O4S/c1-4-23(25(30)28-21-15-17(31-2)12-13-22(21)32-3)33-18-9-7-8-16(14-18)27-24(29)19-10-5-6-11-20(19)26/h5-15,23H,4H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyWTNRMAFKKOTDIR-UHFFFAOYSA-N
XLogP5.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
4-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897163
2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 18902551
N-[3-[1-(4-bromo-2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 18903959
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906587
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133
8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897454
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
2-[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]benzamide
CID 18903443
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,5-dimethoxyphenyl)butanamide
CID 30390941

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 18903991) is N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide is CCC(Sc1cccc(NC(=O)c2ccccc2F)c1)C(=O)Nc1cc(OC)ccc1OC.
What is the InChIKey of N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is WTNRMAFKKOTDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-4-23(25(30)28-21-15-17(31-2)12-13-22(21)32-3)33-18-9-7-8-16(14-18)27-24(29)19-10-5-6-11-20(19)26/h5-15,23H,4H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 468.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).