2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide

C20H18BrFN4O2S — CID 155945639

IUPAC2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
SMILESCC(SCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H18BrFN4O2S/c1-13(29-11-19(27)24-15-4-2-14(21)3-5-15)20(28)25-16-6-7-18(17(22)10-16)26-9-8-23-12-26/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyLUBNDGIRUURIEL-UHFFFAOYSA-N
MW477.36 g/mol
LogP4.47
Rot. Bonds7

About 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide (PubChem CID 155945639) has the molecular formula C20H18BrFN4O2S and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
PubChem CID155945639
Molecular FormulaC20H18BrFN4O2S
Molecular Weight477.36 g/mol
Exact Mass476.03
IUPAC Name2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
SMILESCC(SCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H18BrFN4O2S/c1-13(29-11-19(27)24-15-4-2-14(21)3-5-15)20(28)25-16-6-7-18(17(22)10-16)26-9-8-23-12-26/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyLUBNDGIRUURIEL-UHFFFAOYSA-N
XLogP4.47
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
N-(3-fluoro-4-imidazol-1-ylphenyl)-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119860271
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
methyl (2S)-4-(3-fluoro-4-imidazol-1-ylanilino)-2-methyl-4-oxobutanoate
CID 97019374
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(methylamino)butanamide;dihydrochloride
CID 119860243
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 119860264
(2S)-2-(benzenesulfonamido)-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide
CID 55955653
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 9484334
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 87042094
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide?
The IUPAC name of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide (CID 155945639) is 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide.
What is the SMILES notation for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide?
The canonical SMILES for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide is CC(SCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide?
The InChIKey is LUBNDGIRUURIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O2S/c1-13(29-11-19(27)24-15-4-2-14(21)3-5-15)20(28)25-16-6-7-18(17(22)10-16)26-9-8-23-12-26/h2-10,12-13H,11H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide?
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide has a molecular weight of 477.36 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(3-fluoro-4-imidazol-1-ylphenyl)propanamide is sourced from PubChem (CID 155945639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).