N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

C25H25FN2O2S — CID 22780531

IUPACN-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H25FN2O2S/c1-4-18-9-7-8-16(2)23(18)28-24(29)17(3)31-20-14-12-19(13-15-20)27-25(30)21-10-5-6-11-22(21)26/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySXBRNJATESXNQZ-UHFFFAOYSA-N
MW436.55 g/mol
LogP6.07
Rot. Bonds7

About N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 22780531) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID22780531
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC NameN-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
SMILESCCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C25H25FN2O2S/c1-4-18-9-7-8-16(2)23(18)28-24(29)17(3)31-20-14-12-19(13-15-20)27-25(30)21-10-5-6-11-22(21)26/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySXBRNJATESXNQZ-UHFFFAOYSA-N
XLogP6.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 22777805
3-chloro-N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782877
2-[[3-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895585
2,3,4,5-tetrachloro-6-[[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785444
(Z)-4-[4-[(2R)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267089
(Z)-4-[4-[(2S)-1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 93267090
8-[[4-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786490
N-[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 23095715
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23095269
2-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785215
2-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982009
2-(3-aminophenyl)sulfanyl-N-(2-ethyl-6-methylphenyl)propanamide
CID 18894207

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide (CID 22780531) is N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is CCc1cccc(C)c1NC(=O)C(C)Sc1ccc(NC(=O)c2ccccc2F)cc1.
What is the InChIKey of N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is SXBRNJATESXNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-4-18-9-7-8-16(2)23(18)28-24(29)17(3)31-20-14-12-19(13-15-20)27-25(30)21-10-5-6-11-22(21)26/h5-15,17H,4H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 436.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 22780531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).